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

• ChemBase编号: 250357
• 分子式: C5H7N5O3S
• 平均质量: 217.20578
• 单一同位素质量: 217.02696011
• SMILES: [nH]1c(=O)c(n[nH]c1=O)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H7N5O3S/c6-8-2(11)1-14-4-3(12)7-5(13)10-9-4/h1,6H2,(H,8,11)(H2,7,10,12,13)
• InChIKey: FMLOLHNIUXWSLV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00690973
• PubChem SID: 164306267
• PubChem CID: 1897490

理论计算性质

• Acid pKa: 7.55948
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.0044498
• LogD (pH = 7.4): -2.216897
• Log P: -1.9983763
• 摩尔折射率: 48.5638 cm^3
• 极化性: 18.366957 Å^3
• 极化表面积: 125.68 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: 225 - 227°C
• 疏水性(logP): -2.341

产品相关信息

• 纯度: 95%