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

• ChemBase编号: 311282
• 分子式: C10H7BrN4S
• 平均质量: 295.15838
• 单一同位素质量: 293.95747924
• SMILES: c12c(c3c(n1C)ccc(c3)Br)nnc(n2)S
• Canonical SMILES: Brc1ccc2c(c1)c1nnc(nc1n2C)S
• InChI: InChI=1S/C10H7BrN4S/c1-15-7-3-2-5(11)4-6(7)8-9(15)12-10(16)14-13-8/h2-4H,1H3,(H,12,14,16)
• InChIKey: GYYYEIYZUFTNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-5-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
• IUPAC传统名: 8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indole-3-thiol
• 别名: 8-bromo-5-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol

登记号

• CAS号: 23563-33-9
• MDL号: MFCD00090728

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.705235
• LogD (pH = 7.4): 2.6975243
• Log P: 2.7053397
• 摩尔折射率: 70.0557 cm^3
• 极化性: 27.270557 Å^3
• 极化表面积: 43.6 Å^2