3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazole

• ChemBase编号: 82532
• 分子式: C15H15Cl2N5S
• 平均质量: 368.2841
• 单一同位素质量: 367.04252187
• SMILES: n1(c(nnc1SCc1cccc(c1)C)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: Cc1cccc(c1)CSc1nnc(n1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C15H15Cl2N5S/c1-10-4-3-5-11(6-10)8-23-15-20-19-12(21(15)2)7-22-9-18-13(16)14(22)17/h3-6,9H,7-8H2,1-2H3
• InChIKey: FNIYUOXDHHVVJM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00178190
• PubChem SID: 162069651
• PubChem CID: 2778705

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.609155
• LogD (pH = 7.4): 3.610687
• Log P: 3.6107066
• 摩尔折射率: 98.524 cm^3
• 极化性: 36.386616 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true