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

• ChemBase ID: 234758
• Molecular Formular: C13H9FN4S
• Molecular Mass: 272.3007632
• Monoisotopic Mass: 272.05319553
• SMILES: n1(c(nnc1S)c1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C13H9FN4S/c14-10-1-3-11(4-2-10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-8H,(H,17,19)
• InChIKey: KSTJUOHYJGORCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03612897
• PubChem SID: 164290668
• PubChem CID: 748069

CALCULATED PROPERTIES

• Acid pKa: 7.41549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9479712
• LogD (pH = 7.4): 1.6786143
• Log P: 1.9605
• Molar Refractivity: 94.8668 cm^3
• Polarizability: 28.621874 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 175°C
• Hydrophobicity(logP): 2.476

Product Information

• Purity: 95%