3-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline

• ChemBase ID: 123566
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: n1c(n[nH]c1c1ccccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C14H12N4/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,17,18)
• InChIKey: KANPBCGVSTVENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217919
• PubChem CID: 33779314

CALCULATED PROPERTIES

• Acid pKa: 11.191666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2601402
• LogD (pH = 7.4): 3.2634275
• Log P: 3.2635386
• Molar Refractivity: 94.1326 cm^3
• Polarizability: 27.982843 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true