1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(ethylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 566918
• 分子式: C15H19N3S
• 平均质量: 273.39646
• 单一同位素质量: 273.12996862
• SMILES: n1(c(ncn1)CCSCC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCSCCc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H19N3S/c1-2-19-8-7-15-16-11-17-18(15)14-9-12-5-3-4-6-13(12)10-14/h3-6,11,14H,2,7-10H2,1H3
• InChIKey: MLEPROOYXJSAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(ethylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(ethylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(ethylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.84
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.2609992
• LogD (pH = 7.4): 3.2616065
• Log P: 3.261614
• 摩尔折射率: 92.8026 cm^3
• 极化性: 30.754557 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2