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

• ChemBase ID: 307739
• Molecular Formular: C8H7FN4
• Molecular Mass: 178.1663832
• Monoisotopic Mass: 178.06547446
• SMILES: c1([nH]c(nn1)N)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nnc([nH]1)N
• InChI: InChI=1S/C8H7FN4/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
• InChIKey: PFTYWMOSGGHMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 313662-92-9
• MDL Number: MFCD20502585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9159851
• LogD (pH = 7.4): 0.9161102
• Log P: 0.9171204
• Molar Refractivity: 58.7207 cm^3
• Polarizability: 17.356369 Å^3
• Polar Surface Area: 67.59 Å^2