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

• ChemBase ID: 96718
• Molecular Formular: C22H13Cl2F3N4OS
• Molecular Mass: 509.3310296
• Monoisotopic Mass: 508.01392208
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC(=O)c1ccc(cc1)Cl)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)CSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
• InChI: InChI=1S/C22H13Cl2F3N4OS/c23-16-7-4-13(5-8-16)18(32)12-33-21-30-29-20(14-6-9-19(24)28-11-14)31(21)17-3-1-2-15(10-17)22(25,26)27/h1-11H,12H2
• InChIKey: DLWJWYFRIFRRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275137
• PubChem SID: 162083367
• PubChem CID: 2781968

CALCULATED PROPERTIES

• Acid pKa: 14.545032
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.421781
• LogD (pH = 7.4): 5.4217997
• Log P: 5.4218
• Molar Refractivity: 146.0934 cm^3
• Polarizability: 47.17643 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false