2-[(2,4-dimethyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide

• ChemBase编号: 250472
• 分子式: C7H11N5O3S
• 平均质量: 245.25894
• 单一同位素质量: 245.05826024
• SMILES: n1(c(=O)n(nc(c1=O)SCC(=O)NN)C)C
• Canonical SMILES: NNC(=O)CSc1nn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H11N5O3S/c1-11-6(14)5(10-12(2)7(11)15)16-3-4(13)9-8/h3,8H2,1-2H3,(H,9,13)
• InChIKey: YXZMSRWZUSLSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide
• IUPAC传统名: 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide
• 别名: 2-[(2,4-dimethyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]acetohydrazide

登记号

• MDL号: MFCD07346356
• PubChem SID: 164306382
• PubChem CID: 7131133

理论计算性质

• Acid pKa: 12.107851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5534563
• LogD (pH = 7.4): -1.5510627
• Log P: -1.5510241
• 摩尔折射率: 58.3572 cm^3
• 极化性: 21.981277 Å^3
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 138 - 140°C
• 疏水性(logP): -2.36

产品相关信息

• 纯度: 95%