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

• ChemBase编号: 241668
• 分子式: C10H10ClN3OS
• 平均质量: 255.7239
• 单一同位素质量: 255.02331064
• SMILES: [nH]1c(nnc1COc1c(cc(cc1)Cl)C)S
• Canonical SMILES: Clc1ccc(c(c1)C)OCc1nnc([nH]1)S
• InChI: InChI=1S/C10H10ClN3OS/c1-6-4-7(11)2-3-8(6)15-5-9-12-10(16)14-13-9/h2-4H,5H2,1H3,(H2,12,13,14,16)
• InChIKey: NYPDAIVHRCUDCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06366741
• PubChem SID: 164297578
• PubChem CID: 2577537

理论计算性质

• Acid pKa: 7.140158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4197457
• LogD (pH = 7.4): 1.8649616
• Log P: 2.4292157
• 摩尔折射率: 66.9609 cm^3
• 极化性: 25.105413 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): 2.78

产品相关信息

• 纯度: 95%