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

• ChemBase ID: 71847
• Molecular Formular: C8H7FN4S
• Molecular Mass: 210.2313832
• Monoisotopic Mass: 210.03754546
• SMILES: n1(c(nnc1c1c(cccc1)F)S)N
• Canonical SMILES: Fc1ccccc1c1nnc(n1N)S
• InChI: InChI=1S/C8H7FN4S/c9-6-4-2-1-3-5(6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
• InChIKey: FVYAMLSLCJJJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01940465
• PubChem SID: 162037205
• PubChem CID: 2478593

CALCULATED PROPERTIES

• Acid pKa: 7.3391876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8676074
• LogD (pH = 7.4): 0.5594841
• Log P: 0.8736545
• Molar Refractivity: 67.9249 cm^3
• Polarizability: 20.428852 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.951

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%