4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 58953
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: n1nc(n(c1C)c1ccc2OCCOc2c1)S
• Canonical SMILES: Cc1nnc(n1c1ccc2c(c1)OCCO2)S
• InChI: InChI=1S/C11H11N3O2S/c1-7-12-13-11(17)14(7)8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6H,4-5H2,1H3,(H,13,17)
• InChIKey: JVRQEBIQFZUKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazole-3-thiol
• 别名: 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-4H-1,2,4-triazole-3-thiol; 4-(3,4-Ethylenedioxyphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol

登记号

• CAS号: 306936-85-6
• MDL号: MFCD01314502
• PubChem SID: 162063716
• PubChem CID: 2737417

理论计算性质

• Acid pKa: 7.540854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5326906
• LogD (pH = 7.4): 0.30923793
• Log P: 0.5368
• 摩尔折射率: 77.1038 cm^3
• 极化性: 25.681295 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 228-230°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%