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

• ChemBase ID: 116989
• Molecular Formular: C9H9FN4
• Molecular Mass: 192.1929632
• Monoisotopic Mass: 192.08112453
• SMILES: n1(c(nnc1)CN)c1ccc(cc1)F
• Canonical SMILES: NCc1nncn1c1ccc(cc1)F
• InChI: InChI=1S/C9H9FN4/c10-7-1-3-8(4-2-7)14-6-12-13-9(14)5-11/h1-4,6H,5,11H2
• InChIKey: DSJNRJKSUUSYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methanamine
• Synonyms: {[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride

Database IDs

• PubChem SID: 162107085
• PubChem CID: 52416427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8805857
• LogD (pH = 7.4): -1.1392329
• Log P: -0.5394
• Molar Refractivity: 62.2394 cm^3
• Polarizability: 19.560421 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.064

Product Information

• Purity: 95+%
• Salt Data: 2 HCl