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

• ChemBase ID: 231061
• Molecular Formular: C14H9ClFN3S
• Molecular Mass: 305.7577632
• Monoisotopic Mass: 305.0189742
• SMILES: n1(c(nnc1S)c1c(Cl)cccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(S)nnc1c1ccccc1Cl
• InChI: InChI=1S/C14H9ClFN3S/c15-10-6-2-1-5-9(10)13-17-18-14(20)19(13)12-8-4-3-7-11(12)16/h1-8H,(H,18,20)
• InChIKey: OVGSTDQWUJONFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03956549
• PubChem SID: 164286971
• PubChem CID: 2389279

CALCULATED PROPERTIES

• Acid pKa: 7.337532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7842875
• LogD (pH = 7.4): 3.4708688
• Log P: 3.7904
• Molar Refractivity: 101.8285 cm^3
• Polarizability: 31.410471 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.337

Product Information

• Purity: 95%