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

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2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
SpectraBase Compound ID GiJUXtX6HcG
InChI InChI=1S/C27H25F3N4OS/c1-26(2,3)19-14-12-18(13-15-19)24-32-33-25(34(24)22-10-5-4-6-11-22)36-17-23(35)31-21-9-7-8-20(16-21)27(28,29)30/h4-16H,17H2,1-3H3,(H,31,35)
InChIKey FOVVCSMKIZVFNI-UHFFFAOYSA-N
Mol Weight 510.58 g/mol
Molecular Formula C27H25F3N4OS
Exact Mass 510.170117 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 41B0QcDTC3x
Name 2-{[5-(4-Tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 510.170117103 u
Formula C27H25F3N4OS
InChI InChI=1S/C27H25F3N4OS/c1-26(2,3)19-14-12-18(13-15-19)24-32-33-25(34(24)22-10-5-4-6-11-22)36-17-23(35)31-21-9-7-8-20(16-21)27(28,29)30/h4-16H,17H2,1-3H3,(H,31,35)
InChIKey FOVVCSMKIZVFNI-UHFFFAOYSA-N
Molecular Weight 510.579 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C=CC(C(C)(C)C)=CC1)C1=CC=CC=C1)=O)C=1C=C(C(F)(F)F)C=CC1