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methyl 4-[({[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate

View entire compound with spectra: 2 NMR

methyl 4-[({[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
SpectraBase Compound ID 6cfvwQ85bjK
InChI InChI=1S/C28H28N4O3S/c1-28(2,3)21-14-10-19(11-15-21)25-30-31-27(32(25)23-8-6-5-7-9-23)36-18-24(33)29-22-16-12-20(13-17-22)26(34)35-4/h5-17H,18H2,1-4H3,(H,29,33)
InChIKey IWZTZDIDSSUPIA-UHFFFAOYSA-N
Mol Weight 500.62 g/mol
Molecular Formula C28H28N4O3S
Exact Mass 500.188212 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DY7ZhbafNn5
Name Methyl 4-[({[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 500.188211949 u
Formula C28H28N4O3S
InChI InChI=1S/C28H28N4O3S/c1-28(2,3)21-14-10-19(11-15-21)25-30-31-27(32(25)23-8-6-5-7-9-23)36-18-24(33)29-22-16-12-20(13-17-22)26(34)35-4/h5-17H,18H2,1-4H3,(H,29,33)
InChIKey IWZTZDIDSSUPIA-UHFFFAOYSA-N
Molecular Weight 500.617 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CC=C(C(C)(C)C)C=C1)C=1C=CC=CC1)=O)C=1C=CC(C(=O)OC)=CC1