4-cyclopropyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 83130
• 分子式: C8H9N5S2
• 平均质量: 239.32056
• 单一同位素质量: 239.02993731
• SMILES: n1(C2CC2)c(nnc1S)c1c(nns1)C
• Canonical SMILES: Cc1nnsc1c1nnc(n1C1CC1)S
• InChI: InChI=1S/C8H9N5S2/c1-4-6(15-12-9-4)7-10-11-8(14)13(7)5-2-3-5/h5H,2-3H2,1H3,(H,11,14)
• InChIKey: XLMRIINQVDCVHI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 352018-98-5
• MDL号: MFCD03086207
• PubChem SID: 162070249
• PubChem CID: 5709117

理论计算性质

• Acid pKa: 7.293917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.095934
• LogD (pH = 7.4): 0.7656009
• Log P: 1.102606
• 摩尔折射率: 72.5952 cm^3
• 极化性: 23.092312 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true