6-methyl-5-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-3-one

• ChemBase编号: 80293
• 分子式: C4H5N3OS
• 平均质量: 143.167
• 单一同位素质量: 143.0153328
• SMILES: [nH]1c(=S)c(n[nH]c1=O)C
• Canonical SMILES: Cc1n[nH]c(=O)[nH]c1=S
• InChI: InChI=1S/C4H5N3OS/c1-2-3(9)5-4(8)7-6-2/h1H3,(H2,5,7,8,9)
• InChIKey: FGZQRZAHVJVJGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-3-one
• IUPAC传统名: 6-methyl-5-sulfanylidene-2,4-dihydro-1,2,4-triazin-3-one
• 别名: 6-methyl-5-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-3-one

登记号

• MDL号: MFCD00193146
• PubChem SID: 162067413
• PubChem CID: 1383425

理论计算性质

• Acid pKa: 7.364123
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.019366406
• LogD (pH = 7.4): -0.2887892
• Log P: 0.025197502
• 摩尔折射率: 36.5025 cm^3
• 极化性: 13.91511 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true