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

• ChemBase ID: 238814
• Molecular Formular: C15H14N4
• Molecular Mass: 250.29846
• Monoisotopic Mass: 250.12184647
• SMILES: n1nc(cn1Cc1ccccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C15H14N4/c16-14-8-4-7-13(9-14)15-11-19(18-17-15)10-12-5-2-1-3-6-12/h1-9,11H,10,16H2
• InChIKey: BREZWJGDRJPRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378640
• PubChem SID: 164294724
• PubChem CID: 49837517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.943628
• LogD (pH = 7.4): 2.9487867
• Log P: 2.9488528
• Molar Refractivity: 87.3956 cm^3
• Polarizability: 29.757233 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%