3-(ethoxymethyl)-1-methyl-5-(5-methylthiophen-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 759375
• 分子式: C11H15N3OS
• 平均质量: 237.3213
• 单一同位素质量: 237.09358312
• SMILES: c1(nc(nn1C)COCC)c1sc(cc1)C
• Canonical SMILES: CCOCc1nn(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C11H15N3OS/c1-4-15-7-10-12-11(14(3)13-10)9-6-5-8(2)16-9/h5-6H,4,7H2,1-3H3
• InChIKey: KGBCKEJSXNKZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethoxymethyl)-1-methyl-5-(5-methylthiophen-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(ethoxymethyl)-1-methyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
• 别名: 3-(ethoxymethyl)-1-methyl-5-(5-methyl-2-thienyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6697452
• LogD (pH = 7.4): 2.6697476
• Log P: 2.6697476
• 摩尔折射率: 87.0097 cm^3
• 极化性: 24.936426 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.87
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4