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

• ChemBase ID: 14409
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: n1(c(c2ccccc2)cnn1)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)n1nncc1c1ccccc1
• InChI: InChI=1S/C14H12N4/c15-12-6-8-13(9-7-12)18-14(10-16-17-18)11-4-2-1-3-5-11/h1-10H,15H2
• InChIKey: FKXSKUWASSDIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15966-68-4
• MDL Number: MFCD00498756
• PubChem SID: 160977716
• PubChem CID: 781345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.356433
• LogD (pH = 7.4): 2.4156783
• Log P: 2.4164891
• Molar Refractivity: 72.4908 cm^3
• Polarizability: 28.688976 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false