benzoic acid, 4-[3-mercapto-5-[3-(2-methylpropyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazol-4-yl]-

SpectraBase Compound ID	CBY3lbOhOTF
InChI	InChI=1S/C16H17N5O2S/c1-9(2)7-11-8-13(18-17-11)14-19-20-16(24)21(14)12-5-3-10(4-6-12)15(22)23/h3-6,8-9H,7H2,1-2H3,(H,17,18)(H,20,24)(H,22,23)
InChIKey	CXGMMQORWLUHFQ-UHFFFAOYSA-N Google Search
Mol Weight	343.4 g/mol
Molecular Formula	C16H17N5O2S
Exact Mass	343.110296 g/mol

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SpectraBase Spectrum ID	8wzl4XO9Q0C
Name	benzoic acid, 4-[3-mercapto-5-[3-(2-methylpropyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazol-4-yl]-
Author	A.V.Yarkov, IPAC, Russia
Copyright	Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI	InChI=1S/C16H17N5O2S/c1-9(2)7-11-8-13(18-17-11)14-19-20-16(24)21(14)12-5-3-10(4-6-12)15(22)23/h3-6,8-9H,7H2,1-2H3,(H,17,18)(H,20,24)(H,22,23)
InChIKey	CXGMMQORWLUHFQ-UHFFFAOYSA-N
NMR Offset	18.0068
NMR Spectrometer Frequency	500.134
Observed nucleus	1H
Origin	1H_ASIOH_7529_5916
Owner	Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State	soluted
Solvent	DMSO-d6
Source File Reference	VendorID: NMR/18247009; Labnumber: OBK-8360