cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/pihycvsewqezee-uhfffaoysa-n.1
title: 3-(4-(4-(dimethylamino)phenyl)-1H-1,2,3-triazol-1-yl)-1-(4-methylbenzyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3

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/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1n1nnc(c1)c1ccc(cc1)N(C)C)Cc1ccc(cc1)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-18301

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 176.6 - 183.6 (°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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 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/pihycvsewqezee-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 150.6 (Cq), 148.4 (Cq), 146.2 (Cq), 139.1 (Cq), 136.5 (CH), 130.4 (Cq), 129.9 (CH, 2C), 128.4 (CH, 2C), 126.9 (CH, 2C), 117.5 (Cq), 115.7 (CH), 112.3 (CH, 2C), 111.5 (Cq), 84.9 (Cq), 57.1 (CH2), 40.3 (CH3, 2C), 21.1 (CH3). Impurities: 40.0 and 29.6 ppm (grease)
DOI: 10.14272/oyrdjonmmxestq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oyrdjonmmxestq-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/oyrdjonmmxestq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 120 °C), m/z (%): 278 (6) [M]+, 250 (75), 235 (32), 208 (100), 187 (13), 181 (20), 154 (12), 116 (24), 102 (14), 89 (19).HRMS–EI (C15H14N6) (m/z): [M]+ Calcd 278.1274; Found 278.1277.
DOI: 10.14272/oyrdjonmmxestq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.39 (s, 1H), 8.00 (s, 1H), 7.92–7.89 (m, 2H), 7.47–7.43 (m, 2H), 7.39–7.34 (m, 1H), 4.57 (sept, J = 6.6 Hz, 1H), 1.59 (d, J = 6.6 Hz, 6H). Impurities: ethylacetate at 4.11 (q), 2.04 (s) and 1.25 (t).
DOI: 10.14272/oyrdjonmmxestq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 147.8 (Cq), 145.6 (Cq), 134.4 (CH), 129.6 (Cq), 128.8 (CH, 2C), 128.6 (CH), 125.9 (CH, 2C), 117.6 (CH), 111.6 (Cq), 84.3 (Cq), 56.0 (CH), 22.3 (CH3, 2C).
DOI: 10.14272/oyrdjonmmxestq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3055 (w), 2983 (w), 2936 (w), 2234 (m), 1558 (m), 1538 (vs), 1480 (w), 1472 (w), 1452 (m), 1405 (w), 1384 (w), 1366 (w), 1353 (w), 1339 (w), 1283 (vw), 1234 (m), 1215 (w), 1184 (m), 1159 (w), 1135 (w), 1077 (w), 1038 (s), 1007 (s), 987 (w), 970 (w), 914 (w), 887 (w), 857 (w), 802 (w), 759 (vs), 704 (m), 687 (vs), 649 (m), 643 (m), 504 (m), 482 (w), 466 (w), 441 (w), 422 (w), 408 (w), 395 (w) cm–1.
DOI: 10.14272/oyrdjonmmxestq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oyrdjonmmxestq-uhfffaoysa-n.1
title: 1-isopropyl-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,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/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1n1nnc(c1)c1ccccc1)C(C)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-18311

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 134.6 - 136.8 (°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)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (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/oyrdjonmmxestq-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C15H14N6/c1-11(2)20-9-13(8-16)15(18-20)21-10-14(17-19-21)12-6-4-3-5-7-12/h3-7,9-11H,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/nojzurfwhmpycf-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nojzurfwhmpycf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3132 (m), 3105 (w), 3081 (w), 2980 (w), 2962 (m), 2928 (m), 2876 (w), 2859 (w), 2235 (s), 1557 (vs), 1534 (vs), 1466 (w), 1453 (m), 1441 (w), 1398 (w), 1375 (w), 1358 (w), 1343 (s), 1261 (w), 1228 (s), 1220 (m), 1183 (vs), 1156 (m), 1129 (w), 1099 (w), 1061 (w), 1048 (s), 1037 (vs), 1014 (w), 997 (s), 986 (s), 931 (w), 897 (w), 885 (w), 867 (s), 840 (s), 790 (w), 732 (w), 694 (s), 650 (m), 640 (w), 629 (w), 557 (w), 511 (w), 497 (w), 477 (w), 436 (w), 401 (w) cm–1.
DOI: 10.14272/nojzurfwhmpycf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.00 (s, 1H), 7.91 (s, 1H), 4.54 (sept, J = 6.7 Hz, 1H), 2.77 (t, J = 7.6 Hz, 2H), 1.69 (quint, J = 7.5 Hz, 2H), 1.55 (d, J = 6.6 Hz, 6H), 1.39 (h, J = 7.3 Hz, 2H), 0.92 (t, J = 7.3 Hz, 3H).
DOI: 10.14272/nojzurfwhmpycf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 130 °C), m/z (%): 259 (1) [M]+, 229 (11), 215 (11), 187 (100), 173 (12), 145 (54), 119 (14), 64 (10).HRMS–EI (C13H18N6) (m/z): [M]+ Calcd 258.1587; Found 258.1587.
DOI: 10.14272/nojzurfwhmpycf-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nojzurfwhmpycf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.6 (Cq), 145.9 (Cq), 134.3 (CH), 119.0 (CH), 111.6 (Cq), 84.1 (Cq), 55.8 (CH), 31.2 (CH2), 25.0 (CH2), 22.3 (CH3, 2C), 22.1 (CH2), 13.7 (CH3).
DOI: 10.14272/nojzurfwhmpycf-uhfffaoysa-n.1
title: 3-(4-butyl-1H-1,2,3-triazol-1-yl)-1-isopropyl-1H-pyrazole-4-carbonitrile
title: InChI=1S/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3

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/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1nn(cc1C#N)C(C)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-18321

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 48.6 - 49.4 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (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/nojzurfwhmpycf-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/nojzurfwhmpycf-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C13H18N6/c1-4-5-6-12-9-19(17-15-12)13-11(7-14)8-18(16-13)10(2)3/h8-10H,4-6H2,1-3H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wtpbprnmorpmpy-wcwdxbqesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.9 (Cq), 151.8 (Cq), 141.9 (CH), 138.5 (Cq), 131.6 (CH), 131.1 (CH), 130.7 (CH), 129.3 (CH), 118.3 (Cq), 112.5 (Cq), 103.0 (Cq), 59.6 (CH2), 51.4 (CH2), 50.3 (CH), 47.3 (CH), 23.3 (CH3, 2C), 18.8 (CH3, 2C), 14.3 (CH3).
DOI: 10.14272/wtpbprnmorpmpy-wcwdxbqesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nuenleywzunrjy-zntnexazsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/b24-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wtpbprnmorpmpy-wcwdxbqesa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/nuenleywzunrjy-zntnexazsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/b24-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nuenleywzunrjy-zntnexazsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/b24-22+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/nuenleywzunrjy-zntnexazsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/b24-22+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wtpbprnmorpmpy-wcwdxbqesa-n.1
title: ethyl (E)-1-(3-cyanobenzyl)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+

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/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cnn(c1/N=N/N(C(C)C)C(C)C)Cc1cccc(c1)C#N, 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-18350

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (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/wtpbprnmorpmpy-wcwdxbqesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wtpbprnmorpmpy-wcwdxbqesa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wtpbprnmorpmpy-wcwdxbqesa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 383 (100) [M+1]+, 337 (21), 282 (11), 208 (11), 116 (14), 100 (19).HRMS–FAB (C20H27O2N6) (m/z): [M + H]+ Calcd 383.2190; Found 383.2188.
DOI: 10.14272/wtpbprnmorpmpy-wcwdxbqesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2976 (w), 2935 (w), 2907 (w), 2873 (w), 2230 (w), 1714 (vs), 1698 (vs), 1605 (w), 1585 (w), 1540 (s), 1470 (s), 1407 (vs), 1381 (vs), 1361 (vs), 1319 (m), 1300 (m), 1279 (s), 1249 (vs), 1214 (vs), 1181 (vs), 1157 (vs), 1130 (s), 1099 (vs), 1031 (vs), 1001 (m), 946 (m), 909 (m), 882 (m), 836 (m), 776 (vs), 730 (s), 687 (s), 649 (w), 623 (w), 588 (m), 561 (m), 554 (m), 487 (w), 479 (w), 462 (w), 443 (w), 429 (w), 409 (w), 397 (w), 385 (w), 378 (w) cm–1.
DOI: 10.14272/nuenleywzunrjy-zntnexazsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/b24-22+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 140 °C), m/z (%): 382 (21) [M]+, 282 (100), 226 (17), 210 (14), 129 (10), 116 (92), 100 (43), 89 (11), 58 (11).HRMS–EI (C20H26O2N6) (m/z): [M]+ Calcd 382.2112; Found 382.2113.