5-(diethoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 246221
• 分子式: C8H15N3O2S
• 平均质量: 217.2886
• 单一同位素质量: 217.08849774
• SMILES: c1(n(c(nn1)S)C)C(OCC)OCC
• Canonical SMILES: CCOC(c1nnc(n1C)S)OCC
• InChI: InChI=1S/C8H15N3O2S/c1-4-12-7(13-5-2)6-9-10-8(14)11(6)3/h7H,4-5H2,1-3H3,(H,10,14)
• InChIKey: XFDRIWPFGHMLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(diethoxymethyl)-4-methyl-1,2,4-triazole-3-thiol
• 别名: 5-(diethoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD23144254
• PubChem SID: 164302131
• PubChem CID: 20577145

理论计算性质

• Acid pKa: 7.7303305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9099438
• LogD (pH = 7.4): 0.753402
• Log P: 0.9124033
• 摩尔折射率: 57.9497 cm^3
• 极化性: 21.732485 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.295

产品相关信息

• 纯度: 95%