3-[(methylsulfanyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 506233
• 分子式: C7H9N5OS
• 平均质量: 211.24426
• 单一同位素质量: 211.05278093
• SMILES: n1c(onc1CSC)Cn1cnnc1
• Canonical SMILES: CSCc1noc(n1)Cn1cnnc1
• InChI: InChI=1S/C7H9N5OS/c1-14-3-6-10-7(13-11-6)2-12-4-8-9-5-12/h4-5H,2-3H2,1H3
• InChIKey: CTLGZIMOYPIARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole
• 别名: 3-[(methylthio)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• LOG S: -0.85
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -1.4

JChem

• 摩尔折射率: 55.786 cm^3
• 极化性: 19.584414 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3123991
• LogD (pH = 7.4): -0.3121608
• Log P: -0.31215775