5-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 124860
• Molecular Formular: C8H6ClFN4
• Molecular Mass: 212.6114432
• Monoisotopic Mass: 212.02650211
• SMILES: n1c([nH]nc1N)c1cc(c(cc1)F)Cl
• Canonical SMILES: Nc1n[nH]c(n1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H6ClFN4/c9-5-3-4(1-2-6(5)10)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14)
• InChIKey: ZUYWLUBAIRURLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219213
• PubChem CID: 52897339

CALCULATED PROPERTIES

• Acid pKa: 12.436555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2121172
• LogD (pH = 7.4): 2.212281
• Log P: 2.2122872
• Molar Refractivity: 63.6887 cm^3
• Polarizability: 19.301117 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true