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

• ChemBase ID: 124236
• Molecular Formular: C14H11FN4
• Molecular Mass: 254.2623432
• Monoisotopic Mass: 254.09677459
• SMILES: n1c(n[nH]c1c1ccc(cc1)F)c1cc(N)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1[nH]nc(n1)c1cccc(c1)N
• InChI: InChI=1S/C14H11FN4/c15-11-6-4-9(5-7-11)13-17-14(19-18-13)10-2-1-3-12(16)8-10/h1-8H,16H2,(H,17,18,19)
• InChIKey: CAFVROPNTAXCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218589
• PubChem CID: 46398036

CALCULATED PROPERTIES

• Acid pKa: 11.20967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4077847
• LogD (pH = 7.4): 3.4104097
• Log P: 3.4105093
• Molar Refractivity: 94.349 cm^3
• Polarizability: 27.580202 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true