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

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N-(2-tert-butylphenyl)-2-{[4-(4-chlorophenyl)-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID 41aSZXqzYsD
InChI InChI=1S/C27H27ClN4OS/c1-18-8-7-9-19(16-18)25-30-31-26(32(25)21-14-12-20(28)13-15-21)34-17-24(33)29-23-11-6-5-10-22(23)27(2,3)4/h5-16H,17H2,1-4H3,(H,29,33)
InChIKey CRBCYNNUPMEJCE-UHFFFAOYSA-N
Mol Weight 491.05 g/mol
Molecular Formula C27H27ClN4OS
Exact Mass 490.15941 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7Lhymhtk3m5
Name N-(2-Tert-butylphenyl)-2-{[4-(4-chlorophenyl)-5-(3-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 490.159410378 u
Formula C27H27ClN4OS
InChI InChI=1S/C27H27ClN4OS/c1-18-8-7-9-19(16-18)25-30-31-26(32(25)21-14-12-20(28)13-15-21)34-17-24(33)29-23-11-6-5-10-22(23)27(2,3)4/h5-16H,17H2,1-4H3,(H,29,33)
InChIKey CRBCYNNUPMEJCE-UHFFFAOYSA-N
Molecular Weight 491.053 g/mol
SMILES N(C1=C(C(C)(C)C)C=CC=C1)C(CSC=1N(C(=NN1)C=1C=C(C)C=CC1)C1=CC=C(C=C1)Cl)=O