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

• ChemBase ID: 245393
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1(c(nnc1)N)c1ccccc1
• Canonical SMILES: Nc1nncn1c1ccccc1
• InChI: InChI=1S/C8H8N4/c9-8-11-10-6-12(8)7-4-2-1-3-5-7/h1-6H,(H2,9,11)
• InChIKey: IDNHWGLZSOOKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16852428
• PubChem SID: 164301303
• PubChem CID: 12949094

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.06604406
• LogD (pH = 7.4): 0.067679115
• Log P: 0.0677
• Molar Refractivity: 58.3963 cm^3
• Polarizability: 17.669409 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.053

Product Information

• Purity: 95%