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

• ChemBase ID: 58935
• Molecular Formular: C8H7FN4S
• Molecular Mass: 210.2313832
• Monoisotopic Mass: 210.03754546
• SMILES: n1nc(n(c1c1ccc(cc1)F)N)S
• Canonical SMILES: Fc1ccc(cc1)c1nnc(n1N)S
• InChI: InChI=1S/C8H7FN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
• InChIKey: KFHVTGBJHALSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(4-fluorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol; 4-Amino-3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazole; 4-Amino-2,4-dihydro-5-(4-fluorophenyl)-3H-1,2,4-triazole-3-thione

Database IDs

• CAS Number: 61019-25-8
• MDL Number: MFCD00269268
• PubChem SID: 162063698
• PubChem CID: 854789

CALCULATED PROPERTIES

• Acid pKa: 7.284237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.86679304
• LogD (pH = 7.4): 0.53164065
• Log P: 0.8736545
• Molar Refractivity: 67.9249 cm^3
• Polarizability: 20.420568 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.951

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%