N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 445453
• 分子式: C8H10N6OS2
• 平均质量: 270.3346
• 单一同位素质量: 270.03575097
• SMILES: s1c(nnc1C)SCCNC(=O)c1[nH]nnc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C8H10N6OS2/c1-5-11-13-8(17-5)16-3-2-9-7(15)6-4-10-14-12-6/h4H,2-3H2,1H3,(H,9,15)(H,10,12,14)
• InChIKey: MRLHKUBVPWKTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1616096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4398454
• LogD (pH = 7.4): -1.4659997
• Log P: -0.35651514
• 摩尔折射率: 68.2513 cm^3
• 极化性: 24.327887 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.77
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5