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

• ChemBase ID: 243966
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: n1(c(=O)[nH]nc1)C
• Canonical SMILES: Cn1cn[nH]c1=O
• InChI: InChI=1S/C3H5N3O/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7)
• InChIKey: LCIMTQHLKRQXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628414
• PubChem SID: 164299876
• PubChem CID: 11147674

CALCULATED PROPERTIES

• Acid pKa: 10.048847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3848924
• LogD (pH = 7.4): -0.38578153
• Log P: -0.38488105
• Molar Refractivity: 23.5718 cm^3
• Polarizability: 8.705157 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.218

Product Information

• Purity: 95%