4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]aniline dihydrochloride

• ChemBase编号: 143981
• 分子式: C10H14Cl2N4
• 平均质量: 261.15096
• 单一同位素质量: 260.05955183
• SMILES: Cc1[nH]c(nn1)Cc1ccc(cc1)N.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)Cc1nnc([nH]1)C.Cl.Cl
• InChI: InChI=1S/C10H12N4.2ClH/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8;;/h2-5H,6,11H2,1H3,(H,12,13,14);2*1H
• InChIKey: LCWLKSLEQPHWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]aniline dihydrochloride
• IUPAC传统名: 4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]aniline dihydrochloride
• 别名: 4-[(5-Methyl-4H-1,2,4-triazol-3-yl)methyl]aniline dihydrochloride

登记号

• MDL号: MFCD09870080
• PubChem SID: 162238198
• PubChem CID: 44827715

理论计算性质

• Acid pKa: 11.253089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13060178
• LogD (pH = 7.4): 0.14561635
• Log P: 0.14586747
• 摩尔折射率: 57.5327 cm^3
• 极化性: 20.519276 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H14Cl2N4

详细说明

Sigma Aldrich - CBR00697

Other Notes
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