2-[5-(5-chlorothiophen-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 356099
• 分子式: C11H12ClN3O2S2
• 平均质量: 317.81488
• 单一同位素质量: 317.00594632
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)c1sc(cc1)Cl
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(s1)Cl)CC(=O)O
• InChI: InChI=1S/C11H12ClN3O2S2/c1-18-5-4-9-13-11(7-2-3-8(12)19-7)15(14-9)6-10(16)17/h2-3H,4-6H2,1H3,(H,16,17)
• InChIKey: YJWJGRHPJDDJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-chlorothiophen-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(5-chlorothiophen-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(5-chloro-2-thienyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.071626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.498682
• LogD (pH = 7.4): -0.19914196
• Log P: 2.9404576
• 摩尔折射率: 97.8819 cm^3
• 极化性: 29.934788 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.5
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6