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

• ChemBase ID: 96720
• Molecular Formular: C20H18ClF3N4OS
• Molecular Mass: 454.8963296
• Monoisotopic Mass: 454.08419456
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC(=O)C(C)(C)C)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnc(n1c1cccc(c1)C(F)(F)F)SCC(=O)C(C)(C)C
• InChI: InChI=1S/C20H18ClF3N4OS/c1-19(2,3)15(29)11-30-18-27-26-17(12-7-8-16(21)25-10-12)28(18)14-6-4-5-13(9-14)20(22,23)24/h4-10H,11H2,1-3H3
• InChIKey: ITFMGKQYEHCAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275139
• PubChem SID: 162083369
• PubChem CID: 2781972

CALCULATED PROPERTIES

• Acid pKa: 17.783722
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.783681
• LogD (pH = 7.4): 5.7837
• Log P: 5.7837
• Molar Refractivity: 134.725 cm^3
• Polarizability: 43.0683 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false