1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-amine hydrochloride

• ChemBase编号: 144082
• 分子式: C10H13ClN4
• 平均质量: 224.69002
• 单一同位素质量: 224.08287412
• SMILES: CC(c1ccc(cc1)n1cncn1)N.Cl
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)N.Cl
• InChI: InChI=1S/C10H12N4.ClH/c1-8(11)9-2-4-10(5-3-9)14-7-12-6-13-14;/h2-8H,11H2,1H3;1H
• InChIKey: NNLHEMRJXSWRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-amine hydrochloride
• IUPAC传统名: 1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine hydrochloride
• 别名: 1-[4-(1H-1,2,4-Triazol-1-yl)phenyl]ethanamine hydrochloride

登记号

• MDL号: MFCD13186153
• PubChem SID: 162238299
• PubChem CID: 53398861

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0941148
• LogD (pH = 7.4): -1.3751537
• Log P: 0.91488814
• 摩尔折射率: 56.486 cm^3
• 极化性: 21.737185 Å^3
• 极化表面积: 56.73 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): C10H13ClN4

详细说明

Sigma Aldrich - CBR00793

Other Notes
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