1-benzyl-4-phenyl-1H-1,2,3-triazol-5-amine

• ChemBase ID: 44087
• Molecular Formular: C15H14N4
• Molecular Mass: 250.29846
• Monoisotopic Mass: 250.12184647
• SMILES: c1(c(nnn1Cc1ccccc1)c1ccccc1)N
• Canonical SMILES: Nc1n(nnc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C15H14N4/c16-15-14(13-9-5-2-6-10-13)17-18-19(15)11-12-7-3-1-4-8-12/h1-10H,11,16H2
• InChIKey: JTJNNNCLXPPMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-phenyl-1H-1,2,3-triazol-5-amine
• IUPAC Traditional name: 3-benzyl-5-phenyl-1,2,3-triazol-4-amine
• Synonyms: 1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-amine; 1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-amine 95%

Database IDs

• CAS Number: 32515-07-4
• MDL Number: MFCD01109235
• PubChem SID: 162048850
• PubChem CID: 827454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0381365
• LogD (pH = 7.4): 3.0381439
• Log P: 3.0381439
• Molar Refractivity: 86.6489 cm^3
• Polarizability: 29.749002 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 °C; 158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%