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

• ChemBase ID: 234987
• Molecular Formular: C9H9FN4
• Molecular Mass: 192.1929632
• Monoisotopic Mass: 192.08112453
• SMILES: [nH]1c(nnc1Cc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)Cc1nnc([nH]1)N
• InChI: InChI=1S/C9H9FN4/c10-7-3-1-6(2-4-7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14)
• InChIKey: WKTGLFHOWNWTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05182372
• PubChem SID: 164290897
• PubChem CID: 3735928

CALCULATED PROPERTIES

• Acid pKa: 11.159886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84366095
• LogD (pH = 7.4): 0.84960985
• Log P: 0.8497547
• Molar Refractivity: 52.7817 cm^3
• Polarizability: 18.464628 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.207

Product Information

• Purity: 95%