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

• ChemBase编号: 174386
• 分子式: C3H3N3O2
• 平均质量: 113.07482
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-methyl-4,5-dihydro-3H-1,2,4-triazole-3,5-dione
• IUPAC传统名: 4-methyl-1,2,4-triazole-3,5-dione
• 别名: 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

登记号

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

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6034171
• LogD (pH = 7.4): -0.6034171
• Log P: -0.6034171
• 摩尔折射率: 23.0819 cm^3
• 极化性: 8.756402 Å^3
• 极化表面积: 62.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M330850

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

参考文献

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