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

• ChemBase ID: 124169
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: n1c(n[nH]c1c1ccccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C14H12N4/c15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h1-9H,15H2,(H,16,17,18)
• InChIKey: MPAXYIQTWKSSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857869
• PubChem SID: 162218522
• PubChem CID: 10988257

CALCULATED PROPERTIES

• Acid pKa: 11.153697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.261425
• LogD (pH = 7.4): 3.2634377
• Log P: 3.2635386
• Molar Refractivity: 94.1326 cm^3
• Polarizability: 27.982454 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.886

Product Information

• Purity: 95%