4-amino-5-(chlorodifluoromethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 122307
• 分子式: C3H3ClF2N4S
• 平均质量: 200.5975264
• 单一同位素质量: 199.97350124
• SMILES: c1(n(c(nn1)S)N)C(Cl)(F)F
• Canonical SMILES: FC(c1nnc(n1N)S)(Cl)F
• InChI: InChI=1S/C3H3ClF2N4S/c4-3(5,6)1-8-9-2(11)10(1)7/h7H2,(H,9,11)
• InChIKey: ROHVAOYJHGAGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-(chlorodifluoromethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-amino-5-(chlorodifluoromethyl)-1,2,4-triazole-3-thiol
• 别名: 4-amino-5-(chlorodifluoromethyl)-4H-1,2,4-triazole-3-thiol

登记号

• PubChem SID: 162216660
• PubChem CID: 7174121

理论计算性质

• Acid pKa: 6.250706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10014379
• LogD (pH = 7.4): -0.8265175
• Log P: 0.16826227
• 摩尔折射率: 42.8926 cm^3
• 极化性: 14.125487 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true