4-amino-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 71894
• 分子式: C8H12N6S
• 平均质量: 224.28608
• 单一同位素质量: 224.08441541
• SMILES: n1(c(nnc1Cn1nc(cc1C)C)S)N
• Canonical SMILES: Cc1nn(c(c1)C)Cc1nnc(n1N)S
• InChI: InChI=1S/C8H12N6S/c1-5-3-6(2)13(12-5)4-7-10-11-8(15)14(7)9/h3H,4,9H2,1-2H3,(H,11,15)
• InChIKey: URMQVUJGFWDGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-amino-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-triazole-3-thiol
• 别名: 4-Amino-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol

登记号

• PubChem SID: 162103785
• PubChem CID: 56763761

理论计算性质

• Acid pKa: 7.5204887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74400306
• LogD (pH = 7.4): -0.97021776
• Log P: -0.7373866
• 摩尔折射率: 75.1911 cm^3
• 极化性: 22.199364 Å^3
• 极化表面积: 74.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT