4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230296
• 分子式: C21H19N3S
• 平均质量: 345.46066
• 单一同位素质量: 345.12996862
• SMILES: n1(c(nnc1S)Cc1c2c(ccc1)cccc2)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(nnc1S)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H19N3S/c1-14-10-11-19(15(2)12-14)24-20(22-23-21(24)25)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12H,13H2,1-2H3,(H,23,25)
• InChIKey: IAVUBXLLTJHRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 4-(2,4-Dimethyl-phenyl)-5-naphthalen-1-ylmethyl-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03479998
• PubChem SID: 164286206
• PubChem CID: 2356956

理论计算性质

• Acid pKa: 8.207713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0010567
• LogD (pH = 7.4): 4.941048
• Log P: 5.002
• 摩尔折射率: 117.4009 cm^3
• 极化性: 42.106396 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.639

产品相关信息

• 纯度: 95%