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

• ChemBase ID: 96716
• Molecular Formular: C17H10ClF3N4S
• Molecular Mass: 394.8013096
• Monoisotopic Mass: 394.02667968
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC#C)c1ccc(nc1)Cl
• Canonical SMILES: C#CCSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
• InChI: InChI=1S/C17H10ClF3N4S/c1-2-8-26-16-24-23-15(11-6-7-14(18)22-10-11)25(16)13-5-3-4-12(9-13)17(19,20)21/h1,3-7,9-10H,8H2
• InChIKey: CWCLYVLHUVCOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[5-(prop-2-yn-1-ylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 2-chloro-5-[5-(prop-2-yn-1-ylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
• Synonyms: 2-chloro-5-{5-(prop-2-ynylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}pyridine

Database IDs

• MDL Number: MFCD00275146
• PubChem SID: 162083365
• PubChem CID: 2781964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.327782
• LogD (pH = 7.4): 4.3278
• Log P: 4.3278
• Molar Refractivity: 118.8687 cm^3
• Polarizability: 36.378876 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true