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

• ChemBase ID: 269613
• Molecular Formular: C8H8ClFN4
• Molecular Mass: 214.6273232
• Monoisotopic Mass: 214.04215218
• SMILES: n1c(n[nH]c1N)c1c(F)cccc1.Cl
• Canonical SMILES: Fc1ccccc1c1n[nH]c(n1)N.Cl
• InChI: InChI=1S/C8H7FN4.ClH/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7;/h1-4H,(H3,10,11,12,13);1H
• InChIKey: PDMOZDGYYXXORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990670
• PubChem SID: 164325523
• PubChem CID: 50988660

CALCULATED PROPERTIES

• Acid pKa: 11.168014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.039651
• LogD (pH = 7.4): 2.0468197
• Log P: 2.0469847
• Molar Refractivity: 58.7207 cm^3
• Polarizability: 17.351688 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%