4-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid

SpectraBase Compound ID	7G0LymdrepU
InChI	InChI=1S/C17H14N4O4S/c1-20-15(9-11-5-3-2-4-6-11)18-19-17(20)26-14-8-7-12(16(22)23)10-13(14)21(24)25/h2-8,10H,9H2,1H3,(H,22,23)
InChIKey	CMLPATXOTMEUPX-UHFFFAOYSA-N Google Search
Mol Weight	370.38 g/mol
Molecular Formula	C17H14N4O4S
Exact Mass	370.073576 g/mol

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SpectraBase Spectrum ID	IGStGR22BcG
Name	4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoic acid
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C17H14N4O4S
InChI	InChI=1S/C17H14N4O4S/c1-20-15(9-11-5-3-2-4-6-11)18-19-17(20)26-14-8-7-12(16(22)23)10-13(14)21(24)25/h2-8,10H,9H2,1H3,(H,22,23)
InChIKey	CMLPATXOTMEUPX-UHFFFAOYSA-N
Molecular Weight	370.383 g/mol
SMILES	OC(c1ccc(c(N(=O)=O)c1)Sc1[n](c(Cc2ccccc2)nn1)C)=O
SPLASH	splash10-0006-8921000000-e5e0c9b29aeba64e0dd7
Synonyms	4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid 4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic acid 4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-3-nitrobenzoic acid
Wiley ID	1452018