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2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(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-(trifluoromethyl)phenyl]acetamide
SpectraBase Compound ID 9fwh395PY4i
InChI InChI=1S/C28H27F3N4O2S/c1-27(2,3)19-11-9-18(10-12-19)25-33-34-26(35(25)20-13-15-21(37-4)16-14-20)38-17-24(36)32-23-8-6-5-7-22(23)28(29,30)31/h5-16H,17H2,1-4H3,(H,32,36)
InChIKey SRFUJARJXQVQHG-UHFFFAOYSA-N
Mol Weight 540.61 g/mol
Molecular Formula C28H27F3N4O2S
Exact Mass 540.180682 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ECi1k7MRZ7p
Name 2-{[5-(4-Tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 540.180681786 u
Formula C28H27F3N4O2S
InChI InChI=1S/C28H27F3N4O2S/c1-27(2,3)19-11-9-18(10-12-19)25-33-34-26(35(25)20-13-15-21(37-4)16-14-20)38-17-24(36)32-23-8-6-5-7-22(23)28(29,30)31/h5-16H,17H2,1-4H3,(H,32,36)
InChIKey SRFUJARJXQVQHG-UHFFFAOYSA-N
Molecular Weight 540.605 g/mol
SMILES N(C1=C(C(F)(F)F)C=CC=C1)C(CSC=1N(C(=NN1)C=1C=CC(C(C)(C)C)=CC1)C=1C=CC(=CC1)OC)=O