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

• ChemBase ID: 231138
• Molecular Formular: C15H8Cl2F3N3S
• Molecular Mass: 390.2103296
• Monoisotopic Mass: 388.97680829
• SMILES: n1(c(nnc1S)c1cc(Cl)ccc1)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1nnc(n1c1ccc(c(c1)C(F)(F)F)Cl)S
• InChI: InChI=1S/C15H8Cl2F3N3S/c16-9-3-1-2-8(6-9)13-21-22-14(24)23(13)10-4-5-12(17)11(7-10)15(18,19)20/h1-7H,(H,22,24)
• InChIKey: GCUBJZZIEBUPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03960522
• PubChem SID: 164287048
• PubChem CID: 2374186

CALCULATED PROPERTIES

• Acid pKa: 6.8585143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.033584
• LogD (pH = 7.4): 4.440969
• Log P: 5.0517
• Molar Refractivity: 112.3906 cm^3
• Polarizability: 34.706856 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.847

Product Information

• Purity: 95%