[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 803198
• Molecular Formular: C9H9FN4
• Molecular Mass: 192.1929632
• Monoisotopic Mass: 192.08112453
• SMILES: C(N)c1nnc([nH]1)c1c(cccc1)F
• Canonical SMILES: NCc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C9H9FN4/c10-7-4-2-1-3-6(7)9-12-8(5-11)13-14-9/h1-4H,5,11H2,(H,12,13,14)
• InChIKey: IEQBNYAZCVYFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]methanamine
• Synonyms: 1-[5-(2-FLUOROPHENYL)-4H-1,2,4-TRIAZOL-3-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 7.5276027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0869327
• LogD (pH = 7.4): -0.5234961
• Log P: -0.29260305
• Molar Refractivity: 62.3474 cm^3
• Polarizability: 19.56704 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%