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

• ChemBase ID: 96735
• Molecular Formular: C17H12ClF3N4OS
• Molecular Mass: 412.8165896
• Monoisotopic Mass: 412.03724436
• SMILES: n1(c(nnc1SCC(=O)c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl)C
• Canonical SMILES: Clc1ccc(cn1)c1nnc(n1C)SCC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12ClF3N4OS/c1-25-15(11-5-6-14(18)22-8-11)23-24-16(25)27-9-13(26)10-3-2-4-12(7-10)17(19,20)21/h2-8H,9H2,1H3
• InChIKey: FGDUJOWRKJXUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278597
• PubChem SID: 162083384
• PubChem CID: 2782000

CALCULATED PROPERTIES

• Acid pKa: 14.471655
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.860489
• LogD (pH = 7.4): 3.8605235
• Log P: 3.860524
• Molar Refractivity: 111.1917 cm^3
• Polarizability: 36.87621 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true