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

• ChemBase编号: 534283
• 分子式: C8H11N5S2
• 平均质量: 241.33644
• 单一同位素质量: 241.04558738
• SMILES: s1c(nnc1C)SCCCn1cnnc1
• Canonical SMILES: Cc1nnc(s1)SCCCn1cnnc1
• InChI: InChI=1S/C8H11N5S2/c1-7-11-12-8(15-7)14-4-2-3-13-5-9-10-6-13/h5-6H,2-4H2,1H3
• InChIKey: OODSSSIMTGJIRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08620085
• LogD (pH = 7.4): 0.08647728
• Log P: 0.086480804
• 摩尔折射率: 65.1334 cm^3
• 极化性: 23.136292 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.66
• LOG S: -1.71
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5