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1-{[-4-Benzyl-5-(4-pyridyl)-4H-1,2,4-triazole-3-ylthiomethylcarboxyl]-3,5-dimethyl-1H-pyrazole
SpectraBase Compound ID KTOlQaUamge
InChI InChI=1S/C21H20N6OS/c1-15-12-16(2)27(25-15)19(28)14-29-21-24-23-20(18-8-10-22-11-9-18)26(21)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKey YQPXLOZKPCVEOP-UHFFFAOYSA-N
Mol Weight 404.49 g/mol
Molecular Formula C21H20N6OS
Exact Mass 404.14193 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HgtYjnFfQSF
Name 1-{[-4-Benzyl-5-(4-pyridyl)-4H-1,2,4-triazole-3-ylthiomethylcarboxyl]-3,5-dimethyl-1H-pyrazole
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H20N6OS
InChI InChI=1S/C21H20N6OS/c1-15-12-16(2)27(25-15)19(28)14-29-21-24-23-20(18-8-10-22-11-9-18)26(21)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKey YQPXLOZKPCVEOP-UHFFFAOYSA-N
Molecular Weight 404.492 g/mol
SMILES c1([n](c(nn1)SCC([n]1nc(C)cc1C)=O)Cc1ccccc1)-c1ccncc1
SPLASH splash10-00l6-0089000000-680dc42504160c816d34
Source of Spectrum Y-48-1369-5c
Synonyms 1-(3,5-dimethyl-1-pyrazolyl)-2-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]ethanone 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,5-dimethylpyrazol-1-yl)ethanone 2-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpyrazol-1-yl)ethanone 1-(3,5-dimethylpyrazol-1-yl)-2-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Wiley ID 1704627