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

• ChemBase ID: 239665
• Molecular Formular: C14H9ClFN3S
• Molecular Mass: 305.7577632
• Monoisotopic Mass: 305.0189742
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)Cl)c1c(F)cccc1
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1ccccc1F
• InChI: InChI=1S/C14H9ClFN3S/c15-9-5-7-10(8-6-9)19-13(17-18-14(19)20)11-3-1-2-4-12(11)16/h1-8H,(H,18,20)
• InChIKey: MCURJJHBMTYIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364202
• PubChem SID: 164295575
• PubChem CID: 6502081

CALCULATED PROPERTIES

• Acid pKa: 7.3077135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7838635
• LogD (pH = 7.4): 3.4556031
• Log P: 3.7904
• Molar Refractivity: 101.8285 cm^3
• Polarizability: 31.382208 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.937

Product Information

• Purity: 95%