ethyl 2-[4-(furan-2-ylmethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]acetate

• ChemBase编号: 250081
• 分子式: C11H13N3O3S
• 平均质量: 267.30422
• 单一同位素质量: 267.06776229
• SMILES: n1(c(nnc1S)CC(=O)OCC)Cc1occc1
• Canonical SMILES: CCOC(=O)Cc1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C11H13N3O3S/c1-2-16-10(15)6-9-12-13-11(18)14(9)7-8-4-3-5-17-8/h3-5H,2,6-7H2,1H3,(H,13,18)
• InChIKey: NBTKZLOJFNOQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(furan-2-ylmethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]acetate
• IUPAC传统名: ethyl 2-[4-(furan-2-ylmethyl)-5-sulfanyl-1,2,4-triazol-3-yl]acetate
• 别名: ethyl [4-(2-furylmethyl)-5-mercapto-4H-1,2,4-triazol-3-yl]acetate

登记号

• MDL号: MFCD07339195
• PubChem SID: 164305991
• PubChem CID: 7130627

理论计算性质

• Acid pKa: 7.3253922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1919316
• LogD (pH = 7.4): 0.87714696
• Log P: 1.1981723
• 摩尔折射率: 68.9148 cm^3
• 极化性: 25.770641 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 0.895

产品相关信息

• 纯度: 95%