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

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2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SpectraBase Compound ID 6y3c0MfwQpq
InChI InChI=1S/C28H26ClF3N4O2S/c1-27(2,3)18-7-5-17(6-8-18)25-34-35-26(36(25)20-10-12-21(38-4)13-11-20)39-16-24(37)33-23-15-19(28(30,31)32)9-14-22(23)29/h5-15H,16H2,1-4H3,(H,33,37)
InChIKey GVPYTDDFKHOZSW-UHFFFAOYSA-N
Mol Weight 575.05 g/mol
Molecular Formula C28H26ClF3N4O2S
Exact Mass 574.141709 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KoA8Mj5HH8J
Name 2-{[5-(4-Tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 574.141709454 u
Formula C28H26ClF3N4O2S
InChI InChI=1S/C28H26ClF3N4O2S/c1-27(2,3)18-7-5-17(6-8-18)25-34-35-26(36(25)20-10-12-21(38-4)13-11-20)39-16-24(37)33-23-15-19(28(30,31)32)9-14-22(23)29/h5-15H,16H2,1-4H3,(H,33,37)
InChIKey GVPYTDDFKHOZSW-UHFFFAOYSA-N
Molecular Weight 575.050 g/mol
SMILES N(C=1C=C(C(F)(F)F)C=CC1Cl)C(CSC=1N(C(=NN1)C=1C=CC(C(C)(C)C)=CC1)C=1C=CC(=CC1)OC)=O