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

• ChemBase ID: 239667
• Molecular Formular: C15H12FN3S
• Molecular Mass: 285.3392832
• Monoisotopic Mass: 285.07359662
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)F
• InChI: InChI=1S/C15H12FN3S/c1-10-2-8-13(9-3-10)19-14(17-18-15(19)20)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,18,20)
• InChIKey: MYUUGTKXLGVPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364206
• PubChem SID: 164295577
• PubChem CID: 7123694

CALCULATED PROPERTIES

• Acid pKa: 7.7259088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7370598
• LogD (pH = 7.4): 3.577363
• Log P: 3.7396
• Molar Refractivity: 102.0649 cm^3
• Polarizability: 31.282104 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.721

Product Information

• Purity: 95%