2-chloro-5-[5-(methylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 96715
• Molecular Formular: C15H10ClF3N4S
• Molecular Mass: 370.7799096
• Monoisotopic Mass: 370.02667968
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SC)c1ccc(nc1)Cl
• Canonical SMILES: CSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
• InChI: InChI=1S/C15H10ClF3N4S/c1-24-14-22-21-13(9-5-6-12(16)20-8-9)23(14)11-4-2-3-10(7-11)15(17,18)19/h2-8H,1H3
• InChIKey: ZDBXSWROMBAVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[5-(methylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 2-chloro-5-[5-(methylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
• Synonyms: 2-Chloro-5-{5-(methylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}pyridine

Database IDs

• MDL Number: MFCD00275145
• PubChem SID: 162083364
• PubChem CID: 2781962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1614785
• LogD (pH = 7.4): 4.1614995
• Log P: 4.1615
• Molar Refractivity: 111.2393 cm^3
• Polarizability: 33.807182 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true