4-methyl-4,5-dihydro-3H-1,2,4-triazole-3,5-dione

• ChemBase ID: 174386
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: N1=NC(=O)N(C1=O)C
• Canonical SMILES: CN1C(=O)N=NC1=O
• InChI: InChI=1S/C3H3N3O2/c1-6-2(7)4-5-3(6)8/h1H3
• InChIKey: XRYKNRLGZZNWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4,5-dihydro-3H-1,2,4-triazole-3,5-dione
• IUPAC Traditional name: 4-methyl-1,2,4-triazole-3,5-dione
• Synonyms: 4-Methyl-1,2,4-triazoline-3,5-dione; 4-Methyl-1,2,4-triazolinedione; 4-Methyl-3H-1,2,4-triazole-3,5(4H)-dione; 4-Methyl-4H-1,2,4-triazole-3,5-dione; N-Methyl-1,2,4-triazoline-3,5-dione; N-Methyl-1,3,4-triazoline-2,5-dione; N-Methyl-1,2,4-triazolinedione

Database IDs

• CAS Number: 13274-43-6
• PubChem SID: 164230296
• PubChem CID: 128854

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6034171
• LogD (pH = 7.4): -0.6034171
• Log P: -0.6034171
• Molar Refractivity: 23.0819 cm^3
• Polarizability: 8.756402 Å^3
• Polar Surface Area: 62.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M330850

A dienophile used in the partial elucidation of Trichogramma putative sex pheromone at trace levels.

REFERENCES

• ven Beek, T.A. et al.: J. Chrom. A, 1067, 311 (2005)