6-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol

• ChemBase编号: 311513
• 分子式: C10H8N4S
• 平均质量: 216.26232
• 单一同位素质量: 216.04696728
• SMILES: c12c(c3c([nH]1)c(ccc3)C)nnc(n2)S
• Canonical SMILES: Sc1nnc2c(n1)[nH]c1c2cccc1C
• InChI: InChI=1S/C10H8N4S/c1-5-3-2-4-6-7(5)11-9-8(6)13-14-10(15)12-9/h2-4H,1H3,(H2,11,12,14,15)
• InChIKey: LUORUVIRDVFHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
• IUPAC传统名: 6-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
• 别名: 6-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol

登记号

• CAS号: 83515-26-8
• MDL号: MFCD02639299

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2262774
• LogD (pH = 7.4): 2.2242193
• Log P: 2.2263324
• 摩尔折射率: 62.5774 cm^3
• 极化性: 24.57248 Å^3
• 极化表面积: 54.46 Å^2