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

• ChemBase ID: 270991
• Molecular Formular: C9H10ClFN4
• Molecular Mass: 228.6539032
• Monoisotopic Mass: 228.05780224
• SMILES: n1c(n[nH]c1CN)c1ccc(cc1)F.Cl
• Canonical SMILES: NCc1[nH]nc(n1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H9FN4.ClH/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9;/h1-4H,5,11H2,(H,12,13,14);1H
• InChIKey: HWMYFTYUGFWJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977044
• PubChem SID: 164326901
• PubChem CID: 50988709

CALCULATED PROPERTIES

• Acid pKa: 11.234109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9574648
• LogD (pH = 7.4): 0.76899815
• Log P: 1.4383895
• Molar Refractivity: 62.3474 cm^3
• Polarizability: 19.554491 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 0.929

Product Information

• Purity: 95%