2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 96723
• Molecular Formular: C23H14ClF6N5OS
• Molecular Mass: 557.8985792
• Monoisotopic Mass: 557.05117809
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC(=O)Nc1ccc(cc1)C(F)(F)F)c1ccc(nc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
• InChI: InChI=1S/C23H14ClF6N5OS/c24-18-9-4-13(11-31-18)20-33-34-21(35(20)17-3-1-2-15(10-17)23(28,29)30)37-12-19(36)32-16-7-5-14(6-8-16)22(25,26)27/h1-11H,12H2,(H,32,36)
• InChIKey: PRKGFAXUIPDPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(trifluoromethyl)phenyl]acetamide
• Synonyms: N1-[4-(trifluoromethyl)phenyl]-2-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)acetamide

Database IDs

• MDL Number: MFCD00275142
• PubChem SID: 162083372
• PubChem CID: 2781977

CALCULATED PROPERTIES

• Acid pKa: 13.601356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.803581
• LogD (pH = 7.4): 5.8035994
• Log P: 5.8036
• Molar Refractivity: 151.7225 cm^3
• Polarizability: 47.68142 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false