1-(3-chloro-2-methylphenyl)-3-(2-methoxyethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 608004
• 分子式: C16H19ClN6OS
• 平均质量: 378.87966
• 单一同位素质量: 378.10295794
• SMILES: n1(c(nc(n1)CCOC)CSc1n(cnn1)C)c1c(c(Cl)ccc1)C
• Canonical SMILES: COCCc1nn(c(n1)CSc1nncn1C)c1cccc(c1C)Cl
• InChI: InChI=1S/C16H19ClN6OS/c1-11-12(17)5-4-6-13(11)23-15(19-14(21-23)7-8-24-3)9-25-16-20-18-10-22(16)2/h4-6,10H,7-9H2,1-3H3
• InChIKey: WZTVDWCFTAACCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-methylphenyl)-3-(2-methoxyethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-2-methylphenyl)-3-(2-methoxyethyl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-(3-chloro-2-methylphenyl)-3-(2-methoxyethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.723358
• LogD (pH = 7.4): 2.7234957
• Log P: 2.7234974
• 摩尔折射率: 103.6041 cm^3
• 极化性: 38.524082 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.73
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7