cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/mpprmgfwpgewrc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H23N5/c1-4-12-22(13-5-1)20-28(24-16-8-3-9-17-24)27-29-30-31-33(27)26-19-11-10-18-25(26)32(28)21-23-14-6-2-7-15-23/h1-19H,20-21H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/nvxzhmknucxpik-uhfffaoysa-n.1
title: 5-benzyl-4-phenyl-4,5-dihydrotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C21H17N5/c1-3-9-16(10-4-1)15-25-18-13-7-8-14-19(18)26-21(22-23-24-26)20(25)17-11-5-2-6-12-17/h1-14,20H,15H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C21H17N5/c1-3-9-16(10-4-1)15-25-18-13-7-8-14-19(18)26-21(22-23-24-26)20(25)17-11-5-2-6-12-17/h1-14,20H,15H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)CN1c2ccccc2-n2c(C1c1ccccc1)nnn2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32525

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 187.6 - 191.2 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/nvxzhmknucxpik-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H17N5/c1-3-9-16(10-4-1)15-25-18-13-7-8-14-19(18)26-21(22-23-24-26)20(25)17-11-5-2-6-12-17/h1-14,20H,15H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/nvxzhmknucxpik-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H17N5/c1-3-9-16(10-4-1)15-25-18-13-7-8-14-19(18)26-21(22-23-24-26)20(25)17-11-5-2-6-12-17/h1-14,20H,15H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/nvxzhmknucxpik-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H17N5/c1-3-9-16(10-4-1)15-25-18-13-7-8-14-19(18)26-21(22-23-24-26)20(25)17-11-5-2-6-12-17/h1-14,20H,15H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/nvxzhmknucxpik-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H17N5/c1-3-9-16(10-4-1)15-25-18-13-7-8-14-19(18)26-21(22-23-24-26)20(25)17-11-5-2-6-12-17/h1-14,20H,15H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/nvxzhmknucxpik-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C21H17N5/c1-3-9-16(10-4-1)15-25-18-13-7-8-14-19(18)26-21(22-23-24-26)20(25)17-11-5-2-6-12-17/h1-14,20H,15H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nvxzhmknucxpik-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C21H17N5/c1-3-9-16(10-4-1)15-25-18-13-7-8-14-19(18)26-21(22-23-24-26)20(25)17-11-5-2-6-12-17/h1-14,20H,15H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/gmvghujusarink-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C9H8N5.BF4/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13;2-1(3,4)5/h2-6H,1H3;/q+1;-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gmvghujusarink-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C9H8N5.BF4/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13;2-1(3,4)5/h2-6H,1H3;/q+1;-1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/gmvghujusarink-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C9H8N5.BF4/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13;2-1(3,4)5/h2-6H,1H3;/q+1;-1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/gmvghujusarink-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C9H8N5.BF4/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13;2-1(3,4)5/h2-6H,1H3;/q+1;-1

description: dataset for mass spectrometry (MS)
DOI: 10.14272/gmvghujusarink-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C9H8N5.BF4/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13;2-1(3,4)5/h2-6H,1H3;/q+1;-1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gmvghujusarink-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C9H8N5.BF4/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13;2-1(3,4)5/h2-6H,1H3;/q+1;-1

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/gmvghujusarink-uhfffaoysa-n.1
title: 5-methyltetrazolo[1,5-a]quinoxalin-5-ium tetrafluoroborate
title: InChI=1S/C9H8N5.BF4/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13;2-1(3,4)5/h2-6H,1H3;/q+1;-1

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C9H8N5.BF4/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13;2-1(3,4)5/h2-6H,1H3;/q+1;-1, and canonical SMILES descriptor[cheminf_000007]: F[B-](F)(F)F.C[n+]1cc2nnnn2c2c1cccc2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32643

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/gmvghujusarink-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H8N5.BF4/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13;2-1(3,4)5/h2-6H,1H3;/q+1;-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/aonfkkkjrxbzer-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/aonfkkkjrxbzer-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/aonfkkkjrxbzer-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/aonfkkkjrxbzer-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/aonfkkkjrxbzer-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/aonfkkkjrxbzer-uhfffaoysa-n.1
title: 5-benzyltetrazolo[1,5-a]quinoxalin-4(5H)-one
title: InChI=1S/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2, and canonical SMILES descriptor[cheminf_000007]: O=c1n(Cc2ccccc2)c2ccccc2n2c1nnn2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32501

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/aonfkkkjrxbzer-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/klcyiulwjfxtqo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H13N5/c1-2-6-12(7-3-1)10-19-11-15-16-17-18-20(15)14-9-5-4-8-13(14)19/h1-9H,10-11H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/klcyiulwjfxtqo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H13N5/c1-2-6-12(7-3-1)10-19-11-15-16-17-18-20(15)14-9-5-4-8-13(14)19/h1-9H,10-11H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/klcyiulwjfxtqo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H13N5/c1-2-6-12(7-3-1)10-19-11-15-16-17-18-20(15)14-9-5-4-8-13(14)19/h1-9H,10-11H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/klcyiulwjfxtqo-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C15H13N5/c1-2-6-12(7-3-1)10-19-11-15-16-17-18-20(15)14-9-5-4-8-13(14)19/h1-9H,10-11H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/klcyiulwjfxtqo-uhfffaoysa-n.1
title: 5-benzyl-4,5-dihydrotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C15H13N5/c1-2-6-12(7-3-1)10-19-11-15-16-17-18-20(15)14-9-5-4-8-13(14)19/h1-9H,10-11H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C15H13N5/c1-2-6-12(7-3-1)10-19-11-15-16-17-18-20(15)14-9-5-4-8-13(14)19/h1-9H,10-11H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)CN1Cc2nnnn2-c2c1cccc2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32608

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/klcyiulwjfxtqo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H13N5/c1-2-6-12(7-3-1)10-19-11-15-16-17-18-20(15)14-9-5-4-8-13(14)19/h1-9H,10-11H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ctqsluzqlvuame-uhfffaoysa-n.2
title: 4-(trifluoromethyl)-4,5-dihydrotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C9H6F3N5/c10-9(11,12)7-8-14-15-16-17(8)6-4-2-1-3-5(6)13-7/h1-4,7,13H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C9H6F3N5/c10-9(11,12)7-8-14-15-16-17(8)6-4-2-1-3-5(6)13-7/h1-4,7,13H, and canonical SMILES descriptor[cheminf_000007]: FC(C1Nc2ccccc2-n2c1nnn2)(F)F, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-7851

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ctqsluzqlvuame-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C9H6F3N5/c10-9(11,12)7-8-14-15-16-17(8)6-4-2-1-3-5(6)13-7/h1-4,7,13H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ctqsluzqlvuame-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C9H6F3N5/c10-9(11,12)7-8-14-15-16-17(8)6-4-2-1-3-5(6)13-7/h1-4,7,13H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ctqsluzqlvuame-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H6F3N5/c10-9(11,12)7-8-14-15-16-17(8)6-4-2-1-3-5(6)13-7/h1-4,7,13H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ctqsluzqlvuame-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C9H6F3N5/c10-9(11,12)7-8-14-15-16-17(8)6-4-2-1-3-5(6)13-7/h1-4,7,13H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n.2
title: 4,5-dihydrotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(-n3nnnc3CN2)c1, and by the IUPAC name[cheminf_000107]: 4,5-dihydrotetrazolo[1,5-a]quinoxaline.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-27690

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yhhqaqjvznhtfb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C9H5F2N5/c10-8(11)7-9-13-14-15-16(9)6-4-2-1-3-5(6)12-7/h1-4,8H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yhhqaqjvznhtfb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H5F2N5/c10-8(11)7-9-13-14-15-16(9)6-4-2-1-3-5(6)12-7/h1-4,8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yhhqaqjvznhtfb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C9H5F2N5/c10-8(11)7-9-13-14-15-16(9)6-4-2-1-3-5(6)12-7/h1-4,8H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/yhhqaqjvznhtfb-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C9H5F2N5/c10-8(11)7-9-13-14-15-16(9)6-4-2-1-3-5(6)12-7/h1-4,8H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/yhhqaqjvznhtfb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C9H5F2N5/c10-8(11)7-9-13-14-15-16(9)6-4-2-1-3-5(6)12-7/h1-4,8H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yhhqaqjvznhtfb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C9H5F2N5/c10-8(11)7-9-13-14-15-16(9)6-4-2-1-3-5(6)12-7/h1-4,8H

description: dataset for infrared absorption spectroscopy (IR)