5-(4-chloro-3-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 231364
• 分子式: C10H10ClN3OS
• 平均质量: 255.7239
• 单一同位素质量: 255.02331064
• SMILES: [nH]1c(nnc1COc1cc(c(cc1)Cl)C)S
• Canonical SMILES: Clc1ccc(cc1C)OCc1nnc([nH]1)S
• InChI: InChI=1S/C10H10ClN3OS/c1-6-4-7(2-3-8(6)11)15-5-9-12-10(16)14-13-9/h2-4H,5H2,1H3,(H2,12,13,14,16)
• InChIKey: KIPSXCCOTPSYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-chloro-3-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• 别名: 5-(4-Chloro-3-methyl-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03980954
• PubChem SID: 164287274
• PubChem CID: 2437291

理论计算性质

• Acid pKa: 7.139812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.419738
• LogD (pH = 7.4): 1.864715
• Log P: 2.4292157
• 摩尔折射率: 66.9609 cm^3
• 极化性: 25.104227 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.061

产品相关信息

• 纯度: 95%