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

• ChemBase ID: 250122
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(n(cnn1)N)c1ccccc1
• Canonical SMILES: Nn1cnnc1c1ccccc1
• InChI: InChI=1S/C8H8N4/c9-12-6-10-11-8(12)7-4-2-1-3-5-7/h1-6H,9H2
• InChIKey: DVJJKDFCKNSIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: 3-phenyl-1,2,4-triazol-4-amine
• Synonyms: 3-phenyl-4H-1,2,4-triazol-4-amine

Database IDs

• CAS Number: 38345-23-2
• MDL Number: MFCD07339278
• PubChem SID: 164306032
• PubChem CID: 7130679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.046612717
• LogD (pH = 7.4): -0.046505988
• Log P: -0.046504628
• Molar Refractivity: 60.2254 cm^3
• Polarizability: 17.661306 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.892

Product Information

• Purity: 95%