5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine

• ChemBase ID: 250121
• Molecular Formular: C8H7FN4
• Molecular Mass: 178.1663832
• Monoisotopic Mass: 178.06547446
• SMILES: [nH]1c(nnc1N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc([nH]1)N
• InChI: InChI=1S/C8H7FN4/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
• InChIKey: NPXAOQLRLGISLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 168893-35-4
• MDL Number: MFCD00469429; MFCD18785772
• PubChem SID: 164306031
• PubChem CID: 652295

CALCULATED PROPERTIES

• Acid pKa: 10.514444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91498005
• LogD (pH = 7.4): 0.9167987
• Log P: 0.9171204
• Molar Refractivity: 58.7207 cm^3
• Polarizability: 17.348373 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%