2-({[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole

• ChemBase编号: 340033
• 分子式: C11H14N8S2
• 平均质量: 322.41246
• 单一同位素质量: 322.07828449
• SMILES: n1c(nn(c1CSc1sc(nn1)C)CC)Cn1ncnc1
• Canonical SMILES: CCn1nc(nc1CSc1nnc(s1)C)Cn1cncn1
• InChI: InChI=1S/C11H14N8S2/c1-3-19-10(5-20-11-16-15-8(2)21-11)14-9(17-19)4-18-7-12-6-13-18/h6-7H,3-5H2,1-2H3
• InChIKey: ARSXLABGUHHPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole
• IUPAC传统名: 2-({[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole
• 别名: 2-({[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}thio)-5-methyl-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.43622315
• LogD (pH = 7.4): 0.43644753
• Log P: 0.4364504
• 摩尔折射率: 107.1762 cm^3
• 极化性: 30.461449 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.02
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6