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3-(4-tert-butylphenyl)-4-methyl-5-[(3-methylbenzyl)sulfanyl]-4H-1,2,4-triazole

View entire compound with spectra: 2 NMR

3-(4-tert-butylphenyl)-4-methyl-5-[(3-methylbenzyl)sulfanyl]-4H-1,2,4-triazole
SpectraBase Compound ID 2AvbGx2ggXZ
InChI InChI=1S/C21H25N3S/c1-15-7-6-8-16(13-15)14-25-20-23-22-19(24(20)5)17-9-11-18(12-10-17)21(2,3)4/h6-13H,14H2,1-5H3
InChIKey SYNWHMQXNFPFGS-UHFFFAOYSA-N
Mol Weight 351.51 g/mol
Molecular Formula C21H25N3S
Exact Mass 351.176919 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1mbmGcDfDqe
Name 3-(4-Tert-butylphenyl)-4-methyl-5-[(3-methylbenzyl)sulfanyl]-4H-1,2,4-triazole
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 351.176918991 u
Formula C21H25N3S
InChI InChI=1S/C21H25N3S/c1-15-7-6-8-16(13-15)14-25-20-23-22-19(24(20)5)17-9-11-18(12-10-17)21(2,3)4/h6-13H,14H2,1-5H3
InChIKey SYNWHMQXNFPFGS-UHFFFAOYSA-N
Molecular Weight 351.512 g/mol
SMILES CC=1C=C(CSC=2N(C(=NN2)C=2C=CC(C(C)(C)C)=CC2)C)C=CC1