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

• ChemBase ID: 11128
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1c([nH]nc1N)c1ccccc1
• Canonical SMILES: Nc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C8H8N4/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
• InChIKey: GHUDJFJZFUVPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-1,2,4-triazol-3-amine; 3-phenyl-1H-1,2,4-triazol-5-amine; 5-phenyl-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-phenyl-1H-1,2,4-triazol-3-amine; 5-phenyl-2H-1,2,4-triazol-3-amine; 5-phenyl-4H-1,2,4-triazol-3-amine
• Synonyms: 5-Phenyl-1H-[1,2,4]triazol-3-ylamine; 3-phenyl-1H-1,2,4-triazol-5-amine; 5-phenyl-4H-1,2,4-triazol-3-amine; 5-Phenyl-1H-1,2,4-triazol-3-aMine

Database IDs

• CAS Number: 4922-98-9
• MDL Number: MFCD00086332; MFCD01859797
• PubChem SID: 160974435
• PubChem CID: 95778

CALCULATED PROPERTIES

• Acid pKa: 12.439676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4653689
• LogD (pH = 7.4): 1.4655344
• Log P: 1.4655405
• Molar Refractivity: 58.6675 cm^3
• Polarizability: 17.651321 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Boiling Point: 414°C
• Density: 1/315
• Hydrophobicity(logP): 1.61

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%