3-(4-aminophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 279034
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: [nH]1c(n[nH]c1=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C8H8N4O/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,9H2,(H2,10,11,12,13)
• InChIKey: PTRGALQIJCOLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(4-aminophenyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 3-(4-aminophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

Database IDs

• MDL Number: MFCD14631612
• PubChem SID: 164334944
• PubChem CID: 12325090

CALCULATED PROPERTIES

• Acid pKa: 9.824516
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.45979813
• LogD (pH = 7.4): 0.46381143
• Log P: 0.46539006
• Molar Refractivity: 48.5365 cm^3
• Polarizability: 17.50708 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 333 - 335°C
• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%