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

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2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-phenoxyphenyl)acetamide
SpectraBase Compound ID 2W1FsjWLGFh
InChI InChI=1S/C33H32N4O2S/c1-23-10-18-27(19-11-23)37-31(24-12-14-25(15-13-24)33(2,3)4)35-36-32(37)40-22-30(38)34-26-16-20-29(21-17-26)39-28-8-6-5-7-9-28/h5-21H,22H2,1-4H3,(H,34,38)
InChIKey LITVMPOTQLDANF-UHFFFAOYSA-N
Mol Weight 548.7 g/mol
Molecular Formula C33H32N4O2S
Exact Mass 548.224597 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6EvTQpVbvp7
Name 2-{[5-(4-Tert-butylphenyl)-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 548.224597458 u
Formula C33H32N4O2S
InChI InChI=1S/C33H32N4O2S/c1-23-10-18-27(19-11-23)37-31(24-12-14-25(15-13-24)33(2,3)4)35-36-32(37)40-22-30(38)34-26-16-20-29(21-17-26)39-28-8-6-5-7-9-28/h5-21H,22H2,1-4H3,(H,34,38)
InChIKey LITVMPOTQLDANF-UHFFFAOYSA-N
Molecular Weight 548.705 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C=CC(C(C)(C)C)=CC1)C=1C=CC(=CC1)C)=O)C1=CC=C(OC2=CC=CC=C2)C=C1