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

• ChemBase编号: 838019
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: n1(c(ncn1)CSc1n(cnn1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1CSc1nncn1C
• InChI: InChI=1S/C13H14N6OS/c1-18-9-15-17-13(18)21-7-12-14-8-16-19(12)10-5-3-4-6-11(10)20-2/h3-6,8-9H,7H2,1-2H3
• InChIKey: MKVLVUYQOPYOQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1582526
• LogD (pH = 7.4): 1.1583987
• Log P: 1.1584007
• 摩尔折射率: 84.4441 cm^3
• 极化性: 31.260118 Å^3

Provided by Chembridge

• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.98