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

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2-{[5-(2-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-phenoxyphenyl)acetamide
SpectraBase Compound ID BOsuHIU2ub0
InChI InChI=1S/C29H23ClN4O2S/c1-20-11-15-22(16-12-20)34-28(25-9-5-6-10-26(25)30)32-33-29(34)37-19-27(35)31-21-13-17-24(18-14-21)36-23-7-3-2-4-8-23/h2-18H,19H2,1H3,(H,31,35)
InChIKey OAROFRPRMRKAHD-UHFFFAOYSA-N
Mol Weight 527.04 g/mol
Molecular Formula C29H23ClN4O2S
Exact Mass 526.123025 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9CikiaT7sxm
Name 2-{[5-(2-Chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-phenoxyphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 526.123024869 u
Formula C29H23ClN4O2S
InChI InChI=1S/C29H23ClN4O2S/c1-20-11-15-22(16-12-20)34-28(25-9-5-6-10-26(25)30)32-33-29(34)37-19-27(35)31-21-13-17-24(18-14-21)36-23-7-3-2-4-8-23/h2-18H,19H2,1H3,(H,31,35)
InChIKey OAROFRPRMRKAHD-UHFFFAOYSA-N
Molecular Weight 527.042 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C(Cl)=CC=CC1)C=1C=CC(=CC1)C)=O)C1=CC=C(OC2=CC=CC=C2)C=C1