(3-methyl-1H-1,2,4-triazol-5-yl)methanamine

• ChemBase编号: 24557
• 分子式: C4H8N4
• 平均质量: 112.13312
• 单一同位素质量: 112.07489628
• SMILES: n1c([nH]nc1C)CN
• Canonical SMILES: Cc1nc([nH]n1)CN
• InChI: InChI=1S/C4H8N4/c1-3-6-4(2-5)8-7-3/h2,5H2,1H3,(H,6,7,8)
• InChIKey: YADGRHBCQYSHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methyl-1H-1,2,4-triazol-5-yl)methanamine; (5-methyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC传统名: (5-methyl-2H-1,2,4-triazol-3-yl)methanamine; (5-methyl-4H-1,2,4-triazol-3-yl)methanamine
• 别名: (3-Methyl-1H-1,2,4-triazol-5-yl)methylamine dihydrochloride; 1-(5-methyl-4H-1,2,4-triazol-3-yl)methanamine; (5-methyl-4H-1,2,4-triazol-3-yl)methanamine; 3-(aminomethyl)-5-methyl-4h-1,2,4-triazole

登记号

• CAS号: 131052-49-8
• MDL号: MFCD08669831; MFCD04114013
• PubChem SID: 160987864
• PubChem CID: 1382012

理论计算性质

• Acid pKa: 10.50034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.16056
• LogD (pH = 7.4): -2.5028439
• Log P: -1.7836763
• 摩尔折射率: 31.4701 cm^3
• 极化性: 11.410733 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 98%