5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231069
• Molecular Formular: C15H9ClF3N3S
• Molecular Mass: 355.7652696
• Monoisotopic Mass: 355.01578064
• SMILES: n1(c(nnc1S)c1c(Cl)cccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Sc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccccc1Cl
• InChI: InChI=1S/C15H9ClF3N3S/c16-12-7-2-1-6-11(12)13-20-21-14(23)22(13)10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,21,23)
• InChIKey: GAQQGONGYSOFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Chloro-phenyl)-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03956542
• PubChem SID: 164286979
• PubChem CID: 2389265

CALCULATED PROPERTIES

• Acid pKa: 7.104606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.523319
• LogD (pH = 7.4): 4.083755
• Log P: 4.5337
• Molar Refractivity: 107.5858 cm^3
• Polarizability: 32.771477 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.083

Product Information

• Purity: 95%