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

• ChemBase ID: 57090
• Molecular Formular: C9H9FN4
• Molecular Mass: 192.1929632
• Monoisotopic Mass: 192.08112453
• SMILES: n1(cnc(n1)N)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Cn1cnc(n1)N
• InChI: InChI=1S/C9H9FN4/c10-8-3-1-7(2-4-8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13)
• InChIKey: SBEAJHSDNRJTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 832739-95-4
• MDL Number: MFCD03422581
• PubChem SID: 162061853
• PubChem CID: 7019332

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.4314021
• LogD (pH = 7.4): 1.4316186
• Log P: 1.4316213
• Molar Refractivity: 63.6109 cm^3
• Polarizability: 18.449474 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.365425
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false