cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/gyxxcdtycrbuhx-uhfffaoysa-n.1
title: (quinoxaline-2,3-diylbis(1H-1,2,3-triazole-1,4-diyl))bis(methylene) diacetate
title: InChI=1S/C18H16N8O4/c1-11(27)29-9-13-7-25(23-21-13)17-18(20-16-6-4-3-5-15(16)19-17)26-8-14(22-24-26)10-30-12(2)28/h3-8H,9-10H2,1-2H3

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/C18H16N8O4/c1-11(27)29-9-13-7-25(23-21-13)17-18(20-16-6-4-3-5-15(16)19-17)26-8-14(22-24-26)10-30-12(2)28/h3-8H,9-10H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)OCc1nnn(c1)c1nc2ccccc2nc1n1nnc(c1)COC(=O)C, 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-29338

 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/gyxxcdtycrbuhx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H16N8O4/c1-11(27)29-9-13-7-25(23-21-13)17-18(20-16-6-4-3-5-15(16)19-17)26-8-14(22-24-26)10-30-12(2)28/h3-8H,9-10H2,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/wzegydrpgaieav-uhfffaoysa-n.1
title: (1-(3-acetamidoquinoxalin-2-yl)-1H-1,2,3-triazol-4-yl)methyl acetate
title: InChI=1S/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22)

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/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22), and canonical SMILES descriptor[cheminf_000007]: CC(=O)Nc1nc2ccccc2nc1n1nnc(c1)COC(=O)C, 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-29330

 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 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/wzegydrpgaieav-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wzegydrpgaieav-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.5281/zenodo.15036240
title: Ciona tail regression_genotype_Ano5 (KH.C8.274)_video3 (part5)

description: Video that was collected using Ciona Tracker 2.0 as part of Liang et al 2025. Animals included in this video are Ano5 mutants used in CRISPR/Cas9 experiments addressing the role of Ano5 and Ano6 in Ciona sensory perception.
DOI: 10.5281/zenodo.15036241
title: Ciona tail regression_genotype_Ano5 (KH.C8.274)_video3 (part5)

description: Video that was collected using Ciona Tracker 2.0 as part of Liang et al 2025. Animals included in this video are Ano5 mutants used in CRISPR/Cas9 experiments addressing the role of Ano5 and Ano6 in Ciona sensory perception.
DOI: 10.14272/wvqyghhtogspsm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H16N8/c1-2-3-6-9-22-10-12(17-20-22)14-15-18-19-21-23(15)13-8-5-4-7-11(13)16-14/h4-5,7-8,10H,2-3,6,9H2,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/wvqyghhtogspsm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H16N8/c1-2-3-6-9-22-10-12(17-20-22)14-15-18-19-21-23(15)13-8-5-4-7-11(13)16-14/h4-5,7-8,10H,2-3,6,9H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/wvqyghhtogspsm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C15H16N8/c1-2-3-6-9-22-10-12(17-20-22)14-15-18-19-21-23(15)13-8-5-4-7-11(13)16-14/h4-5,7-8,10H,2-3,6,9H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wvqyghhtogspsm-uhfffaoysa-n.1
title: 4-(1-pentyl-1H-1,2,3-triazol-4-yl)tetrazolo[1,5-a]quinoxaline
title: InChI=1S/C15H16N8/c1-2-3-6-9-22-10-12(17-20-22)14-15-18-19-21-23(15)13-8-5-4-7-11(13)16-14/h4-5,7-8,10H,2-3,6,9H2,1H3

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/C15H16N8/c1-2-3-6-9-22-10-12(17-20-22)14-15-18-19-21-23(15)13-8-5-4-7-11(13)16-14/h4-5,7-8,10H,2-3,6,9H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCn1nnc(c1)c1nc2ccccc2n2c1nnn2, 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-29855

 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/wvqyghhtogspsm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H16N8/c1-2-3-6-9-22-10-12(17-20-22)14-15-18-19-21-23(15)13-8-5-4-7-11(13)16-14/h4-5,7-8,10H,2-3,6,9H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wvqyghhtogspsm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H16N8/c1-2-3-6-9-22-10-12(17-20-22)14-15-18-19-21-23(15)13-8-5-4-7-11(13)16-14/h4-5,7-8,10H,2-3,6,9H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ycpbcvtubbbnjj-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5,11-dihydroindolo[3,2-b]carbazole)
title: InChI=1S/C18H12N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10,19-20H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ycpbcvtubbbnjj-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (5,11-dihydroindolo[3,2-b]carbazole)
title: InChI=1S/C18H12N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10,19-20H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ycpbcvtubbbnjj-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,11-dihydroindolo[3,2-b]carbazole)
title: InChI=1S/C18H12N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10,19-20H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ycpbcvtubbbnjj-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,11-dihydroindolo[3,2-b]carbazole)
title: InChI=1S/C18H12N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10,19-20H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ycpbcvtubbbnjj-uhfffaoysa-n.2
title: 5,11-dihydroindolo[3,2-b]carbazole
title: InChI=1S/C18H12N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10,19-20H

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/C18H12N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10,19-20H, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)c1cc3[nH]c4c(c3cc1[nH]2)cccc4, and by the IUPAC name[cheminf_000107]: 5,11-dihydroindolo[3,2-b]carbazole.
 
 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-26568

 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/ycpbcvtubbbnjj-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (5,11-dihydroindolo[3,2-b]carbazole)
title: InChI=1S/C18H12N2/c1-3-7-15-11(5-1)13-9-18-14(10-17(13)19-15)12-6-2-4-8-16(12)20-18/h1-10,19-20H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ffryuavnpbueic-uhfffaoysa-n.4
title: 1H-quinoxalin-2-one
title: InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)

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/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11), and canonical SMILES descriptor[cheminf_000007]: O=c1cnc2c([nH]1)cccc2, and by the IUPAC name[cheminf_000107]: 1H-quinoxalin-2-one.
 
 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-27803

 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)
 
 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/ffryuavnpbueic-uhfffaoysa-n/chmo0000593.3
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1H-quinoxalin-2-one)
title: InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zowbryalcdnhpv-uhfffaoysa-n.1
title: N,N-dimethylquinoxalin-2-amine
title: InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

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/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CN(c1cnc2c(n1)cccc2)C, and by the IUPAC name[cheminf_000107]: N,N-dimethylquinoxalin-2-amine.
 
 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-27801

 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/zowbryalcdnhpv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N,N-dimethylquinoxalin-2-amine)
title: InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/zowbryalcdnhpv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N,N-dimethylquinoxalin-2-amine)
title: InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zowbryalcdnhpv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N,N-dimethylquinoxalin-2-amine)
title: InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/zowbryalcdnhpv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N,N-dimethylquinoxalin-2-amine)
title: InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/zowbryalcdnhpv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N,N-dimethylquinoxalin-2-amine)
title: InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/idnfkcqwdfvahn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C10H11N3OS/c1-15(2,14)13-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/idnfkcqwdfvahn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C10H11N3OS/c1-15(2,14)13-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/idnfkcqwdfvahn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C10H11N3OS/c1-15(2,14)13-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/idnfkcqwdfvahn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H11N3OS/c1-15(2,14)13-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ahswenvyxhlehf-uhfffaoysa-n.3
title: 2-(4-butyl-1H-1,2,3-triazol-1-yl)quinoxaline
title: InChI=1S/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3

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/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1cnc2c(n1)cccc2, and by the IUPAC name[cheminf_000107]: 2-(4-butyltriazol-1-yl)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-27830

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 64.8 (°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)
 
 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/ahswenvyxhlehf-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(4-butyltriazol-1-yl)quinoxaline)
title: InChI=1S/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)