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

• ChemBase ID: 71676
• Molecular Formular: C8H7FN4
• Molecular Mass: 178.1663832
• Monoisotopic Mass: 178.06547446
• SMILES: n1c([nH]nc1c1cc(ccc1)F)N
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c(n1)N
• InChI: InChI=1S/C8H7FN4/c9-6-3-1-2-5(4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
• InChIKey: MDZOXXNHEDMHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 502685-67-8
• MDL Number: MFCD19982152; MFCD05182371
• PubChem SID: 162037129
• PubChem CID: 3767485

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.9152496
• LogD (pH = 7.4): 0.916711
• Log P: 0.9171204
• Molar Refractivity: 58.7207 cm^3
• Polarizability: 17.351229 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.436847
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT