2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraene-3-thione

• ChemBase编号: 121389
• 分子式: C8H6N4S
• 平均质量: 190.22504
• 单一同位素质量: 190.03131721
• SMILES: n12c(n[nH]c1=S)[nH]c1c2cccc1
• Canonical SMILES: S=c1[nH]nc2n1c1ccccc1[nH]2
• InChI: InChI=1S/C8H6N4S/c13-8-11-10-7-9-5-3-1-2-4-6(5)12(7)8/h1-4H,(H,9,10)(H,11,13)
• InChIKey: BJNKXZQNKYMVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-3-thione
• IUPAC传统名: 2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-3-thione
• 别名: 2H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3(9H)-thione

登记号

• PubChem SID: 162215742
• PubChem CID: 718010

理论计算性质

• LogD (pH = 5.5): 2.1426702
• LogD (pH = 7.4): 1.9944011
• Log P: 2.1460989
• 摩尔折射率: 54.9046 cm^3
• 极化性: 20.119576 Å^3
• 极化表面积: 39.66 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 7.73129
• 质子受体: 2
• 质子供体: 2