3-cyclopropyl-5-{[(3-methoxyphenyl)sulfanyl]methyl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 772156
• 分子式: C15H16F3N3OS
• 平均质量: 343.3672496
• 单一同位素质量: 343.09661781
• SMILES: n1c(nn(c1CSc1cc(OC)ccc1)CC(F)(F)F)C1CC1
• Canonical SMILES: COc1cccc(c1)SCc1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C15H16F3N3OS/c1-22-11-3-2-4-12(7-11)23-8-13-19-14(10-5-6-10)20-21(13)9-15(16,17)18/h2-4,7,10H,5-6,8-9H2,1H3
• InChIKey: QQVKETIMWRUIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-{[(3-methoxyphenyl)sulfanyl]methyl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-{[(3-methoxyphenyl)sulfanyl]methyl}-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-{[(3-methoxyphenyl)thio]methyl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8570755
• LogD (pH = 7.4): 3.8571036
• Log P: 3.8571038
• 摩尔折射率: 94.9185 cm^3
• 极化性: 30.883303 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.35
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7