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

• ChemBase ID: 57091
• Molecular Formular: C9H8ClFN4
• Molecular Mass: 226.6380232
• Monoisotopic Mass: 226.04215218
• SMILES: n1(cnc(n1)N)Cc1ccc(cc1Cl)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1cnc(n1)N
• InChI: InChI=1S/C9H8ClFN4/c10-8-3-7(11)2-1-6(8)4-15-5-13-9(12)14-15/h1-3,5H,4H2,(H2,12,14)
• InChIKey: AQRVJMONBCVKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422587
• PubChem SID: 162061854
• PubChem CID: 7019338

CALCULATED PROPERTIES

• Acid pKa: 15.365279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.035447
• LogD (pH = 7.4): 2.0356634
• Log P: 2.035666
• Molar Refractivity: 68.4157 cm^3
• Polarizability: 20.401516 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false