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2-{[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methylphenyl)acetamide

View entire compound with spectra: 2 NMR

2-{[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methylphenyl)acetamide
SpectraBase Compound ID ESyssmiVcpb
InChI InChI=1S/C29H32N4O2S/c1-20-8-6-10-23(16-20)30-27(34)19-36-28-32-31-26(33(28)24-11-7-9-21(2)17-24)18-35-25-14-12-22(13-15-25)29(3,4)5/h6-17H,18-19H2,1-5H3,(H,30,34)
InChIKey SBQXSUVIVQISQD-UHFFFAOYSA-N
Mol Weight 500.7 g/mol
Molecular Formula C29H32N4O2S
Exact Mass 500.224597 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3qzh57pYllY
Name 2-{[5-[(4-Tert-butylphenoxy)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 500.224597458 u
Formula C29H32N4O2S
InChI InChI=1S/C29H32N4O2S/c1-20-8-6-10-23(16-20)30-27(34)19-36-28-32-31-26(33(28)24-11-7-9-21(2)17-24)18-35-25-14-12-22(13-15-25)29(3,4)5/h6-17H,18-19H2,1-5H3,(H,30,34)
InChIKey SBQXSUVIVQISQD-UHFFFAOYSA-N
Molecular Weight 500.661 g/mol
SMILES N(C(CSC=1N(C(=NN1)COC=1C=CC(C(C)(C)C)=CC1)C=1C=C(C)C=CC1)=O)C1=CC(C)=CC=C1