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N-[4-(benzyloxy)phenyl]-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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N-[4-(benzyloxy)phenyl]-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID 6qVs8YcQ7Ax
InChI InChI=1S/C30H25ClN4O2S/c1-21-7-15-26(16-8-21)35-29(23-9-11-24(31)12-10-23)33-34-30(35)38-20-28(36)32-25-13-17-27(18-14-25)37-19-22-5-3-2-4-6-22/h2-18H,19-20H2,1H3,(H,32,36)
InChIKey JIKCVYDRVLHWKB-UHFFFAOYSA-N
Mol Weight 541.07 g/mol
Molecular Formula C30H25ClN4O2S
Exact Mass 540.138675 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A6MwiqrRkEc
Name N-[4-(Benzyloxy)phenyl]-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 540.138674933 u
Formula C30H25ClN4O2S
InChI InChI=1S/C30H25ClN4O2S/c1-21-7-15-26(16-8-21)35-29(23-9-11-24(31)12-10-23)33-34-30(35)38-20-28(36)32-25-13-17-27(18-14-25)37-19-22-5-3-2-4-6-22/h2-18H,19-20H2,1H3,(H,32,36)
InChIKey JIKCVYDRVLHWKB-UHFFFAOYSA-N
Molecular Weight 541.069 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C=CC(=CC1)Cl)C=1C=CC(=CC1)C)=O)C=1C=CC(OCC2=CC=CC=C2)=CC1