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

• ChemBase ID: 40317
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(c(=O)[nH]nc1C)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C9H9N3O/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)
• InChIKey: CCPJMTJIFZSNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-methyl-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 4,5-Dihydro-3-methyl-5-oxo-4-phenyl-1H-1,2,4-triazole; (1,5-Dihydro-3-methyl-5-oxo-4H-1,2,4-triazol-4-yl)benzene; 2,4-Dihydro-5-methyl-4-phenyl-3H-1,2,4-triazol-3-one; 5-Methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one; 3-Methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one

Database IDs

• CAS Number: 1010-54-4
• MDL Number: MFCD03787260
• PubChem SID: 162045080
• PubChem CID: 3845230

CALCULATED PROPERTIES

• Acid pKa: 9.649059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3217477
• LogD (pH = 7.4): 1.3195194
• Log P: 1.3217762
• Molar Refractivity: 47.8399 cm^3
• Polarizability: 18.185032 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 154 °C; 153-154°C

Safety Information

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

Product Information

• Purity: >95%; 97%