4-ethyl-5-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 14570
• 分子式: C12H13N7S
• 平均质量: 287.34352
• 单一同位素质量: 287.09531445
• SMILES: c1(c2ccccc2)nn(nn1)Cc1n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C12H13N7S/c1-2-18-10(13-15-12(18)20)8-19-16-11(14-17-19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,20)
• InChIKey: JMBQRZWXQXCCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-ethyl-5-[(5-phenyl-1,2,3,4-tetrazol-2-yl)methyl]-1,2,4-triazole-3-thiol
• 别名: 4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazole-3-thiol

登记号

• CAS号: 436092-66-9
• MDL号: MFCD03117933
• PubChem SID: 160977877
• PubChem CID: 859976

理论计算性质

• Acid pKa: 7.611492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.190535
• LogD (pH = 7.4): 1.9951954
• Log P: 2.193823
• 摩尔折射率: 102.8752 cm^3
• 极化性: 29.63273 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false