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

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2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chlorophenyl)acetamide
SpectraBase Compound ID 7KePF956Jjk
InChI InChI=1S/C22H25ClN4OS/c1-5-27-20(15-9-11-16(12-10-15)22(2,3)4)25-26-21(27)29-14-19(28)24-18-8-6-7-17(23)13-18/h6-13H,5,14H2,1-4H3,(H,24,28)
InChIKey SHZWJBLDCHIKFP-UHFFFAOYSA-N
Mol Weight 428.98 g/mol
Molecular Formula C22H25ClN4OS
Exact Mass 428.14376 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FxkB3GuQirU
Name 2-{[5-(4-Tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chlorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 428.143760314 u
Formula C22H25ClN4OS
InChI InChI=1S/C22H25ClN4OS/c1-5-27-20(15-9-11-16(12-10-15)22(2,3)4)25-26-21(27)29-14-19(28)24-18-8-6-7-17(23)13-18/h6-13H,5,14H2,1-4H3,(H,24,28)
InChIKey SHZWJBLDCHIKFP-UHFFFAOYSA-N
Molecular Weight 428.982 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CC=C(C(C)(C)C)C=C1)CC)=O)C=1C=C(Cl)C=CC1