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

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2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
SpectraBase Compound ID 7sAwxRzmWPh
InChI InChI=1S/C27H27FN4OS/c1-18-5-15-23(16-6-18)32-25(19-7-9-20(10-8-19)27(2,3)4)30-31-26(32)34-17-24(33)29-22-13-11-21(28)12-14-22/h5-16H,17H2,1-4H3,(H,29,33)
InChIKey NKFRTMOFQRFWRZ-UHFFFAOYSA-N
Mol Weight 474.6 g/mol
Molecular Formula C27H27FN4OS
Exact Mass 474.188961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GN4wY0pDLAb
Name 2-{[5-(4-Tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 474.188960841 u
Formula C27H27FN4OS
InChI InChI=1S/C27H27FN4OS/c1-18-5-15-23(16-6-18)32-25(19-7-9-20(10-8-19)27(2,3)4)30-31-26(32)34-17-24(33)29-22-13-11-21(28)12-14-22/h5-16H,17H2,1-4H3,(H,29,33)
InChIKey NKFRTMOFQRFWRZ-UHFFFAOYSA-N
Molecular Weight 474.598 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C=CC(C(C)(C)C)=CC1)C=1C=CC(=CC1)C)=O)C=1C=CC(=CC1)F