4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230013
• Molecular Formular: C14H7Cl3FN3S
• Molecular Mass: 374.6478832
• Monoisotopic Mass: 372.9410295
• SMILES: n1(c(nnc1S)c1c(cc(cc1)Cl)Cl)c1cc(c(cc1)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1c1ccc(c(c1)Cl)F)S
• InChI: InChI=1S/C14H7Cl3FN3S/c15-7-1-3-9(10(16)5-7)13-19-20-14(22)21(13)8-2-4-12(18)11(17)6-8/h1-6H,(H,20,22)
• InChIKey: FBMGJJLLEDZNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-Chloro-4-fluoro-phenyl)-5-(2,4-dichloro-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02725628
• PubChem SID: 164285923
• PubChem CID: 2384540

CALCULATED PROPERTIES

• Acid pKa: 6.7490144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8032527
• LogD (pH = 7.4): 4.139276
• Log P: 4.8264
• Molar Refractivity: 111.4381 cm^3
• Polarizability: 35.2481 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.764

Product Information

• Purity: 95%