5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 234422
• 分子式: C15H19N3S2
• 平均质量: 305.46146
• 单一同位素质量: 305.10203962
• SMILES: c1(n(c(nn1)S)CC=C)c1sc2c(c1)CC(CC2)CC
• Canonical SMILES: C=CCn1c(S)nnc1c1cc2c(s1)CCC(C2)CC
• InChI: InChI=1S/C15H19N3S2/c1-3-7-18-14(16-17-15(18)19)13-9-11-8-10(4-2)5-6-12(11)20-13/h3,9-10H,1,4-8H2,2H3,(H,17,19)
• InChIKey: DPLPWLUXCYLNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• 别名: 4-allyl-5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06357399
• PubChem SID: 164290332
• PubChem CID: 3324499

理论计算性质

• Acid pKa: 8.043455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.743693
• LogD (pH = 7.4): 4.6596494
• Log P: 4.744907
• 摩尔折射率: 99.3329 cm^3
• 极化性: 33.705658 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.138

产品相关信息

• 纯度: 95%