2-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]aniline

• ChemBase ID: 124235
• Molecular Formular: C14H11FN4
• Molecular Mass: 254.2623432
• Monoisotopic Mass: 254.09677459
• SMILES: n1c(n[nH]c1c1ccc(cc1)F)c1c(N)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1[nH]nc(n1)c1ccccc1N
• InChI: InChI=1S/C14H11FN4/c15-10-7-5-9(6-8-10)13-17-14(19-18-13)11-3-1-2-4-12(11)16/h1-8H,16H2,(H,17,18,19)
• InChIKey: MWMAAXKFEKWWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218588
• PubChem CID: 14031868

CALCULATED PROPERTIES

• Acid pKa: 11.199919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4101648
• LogD (pH = 7.4): 3.410438
• Log P: 3.4105093
• Molar Refractivity: 94.349 cm^3
• Polarizability: 27.579906 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true