2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid

• ChemBase编号: 312442
• 分子式: C6H7N3O3S
• 平均质量: 201.20308
• 单一同位素质量: 201.0208121
• SMILES: n1c(c(nnc1SCC(=O)O)C)O
• Canonical SMILES: OC(=O)CSc1nnc(c(n1)O)C
• InChI: InChI=1S/C6H7N3O3S/c1-3-5(12)7-6(9-8-3)13-2-4(10)11/h2H2,1H3,(H,10,11)(H,7,9,12)
• InChIKey: VIUIJRBIRXZVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
• IUPAC传统名: [(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
• 别名: [(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]acetic acid

登记号

• CAS号: 1566-33-2
• MDL号: MFCD08691928

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.731828
• LogD (pH = 7.4): -3.5330038
• Log P: -0.034119543
• 摩尔折射率: 48.4086 cm^3
• 极化性: 17.509968 Å^3
• 极化表面积: 96.2 Å^2