2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 657221
• 分子式: C9H12N6OS3
• 平均质量: 316.42618
• 单一同位素质量: 316.02347203
• SMILES: s1c(nnc1C)SCC(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C9H12N6OS3/c1-6-13-15-9(19-6)18-4-7(16)10-2-3-17-8-11-5-12-14-8/h5H,2-4H2,1H3,(H,10,16)(H,11,12,14)
• InChIKey: RTSWNKAKDZRDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]acetamide
• 别名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23414874
• LogD (pH = 7.4): -0.04760408
• Log P: 0.23937358
• 摩尔折射率: 80.3991 cm^3
• 极化性: 29.403984 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.82
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7