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

• ChemBase编号: 739356
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: n1(c(nnc1)SCc1n(ncn1)CCc1ccccc1)C
• Canonical SMILES: Cn1cnnc1SCc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C14H16N6S/c1-19-11-16-18-14(19)21-9-13-15-10-17-20(13)8-7-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
• InChIKey: HUNKKXLMXGYYKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6710645
• LogD (pH = 7.4): 1.6712455
• Log P: 1.6712477
• 摩尔折射率: 97.8902 cm^3
• 极化性: 31.584105 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.04
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6