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2-{[5-(2-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-fluoro-4-methylphenyl)acetamide
SpectraBase Compound ID 5ill3VD7QyG
InChI InChI=1S/C23H18ClFN4OS/c1-15-11-12-16(13-20(15)25)26-21(30)14-31-23-28-27-22(18-9-5-6-10-19(18)24)29(23)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,26,30)
InChIKey LIKZXPATQSFMKV-UHFFFAOYSA-N
Mol Weight 452.94 g/mol
Molecular Formula C23H18ClFN4OS
Exact Mass 452.087388 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID NpHxYaExmA
Name 2-{[5-(2-Chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-fluoro-4-methylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.087388252 u
Formula C23H18ClFN4OS
InChI InChI=1S/C23H18ClFN4OS/c1-15-11-12-16(13-20(15)25)26-21(30)14-31-23-28-27-22(18-9-5-6-10-19(18)24)29(23)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,26,30)
InChIKey LIKZXPATQSFMKV-UHFFFAOYSA-N
Molecular Weight 452.935 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C(Cl)=CC=CC1)C=1C=CC=CC1)=O)C1=CC(F)=C(C=C1)C