diphenyl-4H-1,2,4-triazol-4-amine

• ChemBase ID: 42396
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: n1(c(nnc1c1ccccc1)c1ccccc1)N
• Canonical SMILES: Nn1c(nnc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H12N4/c15-18-13(11-7-3-1-4-8-11)16-17-14(18)12-9-5-2-6-10-12/h1-10H,15H2
• InChIKey: DAZAXBYJPXKJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: diphenyl-1,2,4-triazol-4-amine
• Synonyms: 3,5-Diphenyl-4H-1,2,4-triazol-4-amine

Database IDs

• CAS Number: 3049-45-4
• MDL Number: MFCD00450576
• PubChem SID: 162047159
• PubChem CID: 229821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9781821
• LogD (pH = 7.4): 1.9782646
• Log P: 1.9782656
• Molar Refractivity: 95.327 cm^3
• Polarizability: 27.980282 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 258 °C; 255-258°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%