[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride

• ChemBase编号: 243723
• 分子式: C10H13ClN4
• 平均质量: 224.69002
• 单一同位素质量: 224.08287412
• SMILES: n1c(n[nH]c1C)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)c1n[nH]c(n1)C.Cl
• InChI: InChI=1S/C10H12N4.ClH/c1-7-12-10(14-13-7)9-4-2-3-8(5-9)6-11;/h2-5H,6,11H2,1H3,(H,12,13,14);1H
• InChIKey: RHJMBXHNZYQVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride
• IUPAC传统名: [3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride
• 别名: [3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride

登记号

• MDL号: MFCD22628370
• PubChem SID: 164299633
• PubChem CID: 71757326

理论计算性质

• Acid pKa: 12.146339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7807902
• LogD (pH = 7.4): -0.55514866
• Log P: 1.3330363
• 摩尔折射率: 67.2447 cm^3
• 极化性: 21.661606 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

理化性质

• 疏水性(logP): 1.038

产品相关信息

• 纯度: 95%