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

• ChemBase ID: 96719
• Molecular Formular: C23H13ClF6N4OS
• Molecular Mass: 542.8839392
• Monoisotopic Mass: 542.04027906
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC(=O)c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnc(n1c1cccc(c1)C(F)(F)F)SCC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H13ClF6N4OS/c24-19-8-7-14(11-31-19)20-32-33-21(34(20)17-6-2-5-16(10-17)23(28,29)30)36-12-18(35)13-3-1-4-15(9-13)22(25,26)27/h1-11H,12H2
• InChIKey: CARZEUYGXSYCEI-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}-1-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl}-1-[3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-1-[3-(trifluoromethyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00275138
• PubChem SID: 162083368
• PubChem CID: 2781970

CALCULATED PROPERTIES

• Acid pKa: 14.452174
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.786581
• LogD (pH = 7.4): 5.7865996
• Log P: 5.7866
• Molar Refractivity: 147.2623 cm^3
• Polarizability: 46.50241 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false