7-methyl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-5-ol

• ChemBase编号: 111953
• 分子式: C5H5N5O
• 平均质量: 151.1261
• 单一同位素质量: 151.04940981
• SMILES: Cc1nc2nncn2c(O)n1
• Canonical SMILES: Cc1nc(O)n2c(n1)nnc2
• InChI: InChI=1S/C5H5N5O/c1-3-7-4-9-6-2-10(4)5(11)8-3/h2H,1H3,(H,7,8,9,11)
• InChIKey: ADZDZGHRGZAJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-5-ol
• IUPAC传统名: 7-methyl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-5-ol
• 别名: 5-HYDROXY-7-METHYL-1,2,6,8-TETRAAZOLIDOLIZINE

登记号

• PubChem SID: 162106561
• PubChem CID: 246915

理论计算性质

• Acid pKa: 13.3143835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7842655
• LogD (pH = 7.4): -0.78421813
• Log P: -0.7842174
• 摩尔折射率: 40.2585 cm^3
• 极化性: 13.168868 Å^3
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05221938

MP Biomedicals Rare Chemical collection