4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 41664
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1(c(=O)[nH]nc1)c1ccccc1
• Canonical SMILES: O=c1[nH]ncn1c1ccccc1
• InChI: InChI=1S/C8H7N3O/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
• InChIKey: UYVVGXZLFHZTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-Phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one; 2,4-Dihydro-4-phenyl-3H-1,2,4-triazol-3-one

Database IDs

• CAS Number: 1008-30-6
• MDL Number: MFCD00266689
• PubChem SID: 162046427
• PubChem CID: 261419

CALCULATED PROPERTIES

• Acid pKa: 9.402376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2730271
• LogD (pH = 7.4): 1.2691041
• Log P: 1.2730774
• Molar Refractivity: 43.3494 cm^3
• Polarizability: 16.349485 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%