3,5-dimethyl-4H-1,2,4-triazole

• ChemBase编号: 58276
• 分子式: C4H7N3
• 平均质量: 97.11848
• 单一同位素质量: 97.06399724
• SMILES: n1c(n[nH]c1C)C
• Canonical SMILES: Cc1[nH]nc(n1)C
• InChI: InChI=1S/C4H7N3/c1-3-5-4(2)7-6-3/h1-2H3,(H,5,6,7)
• InChIKey: XYYXDARQOHWBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4H-1,2,4-triazole; 3,5-dimethyl-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-4H-1,2,4-triazole; 3,5-dimethyl-1H-1,2,4-triazole
• 别名: 3,5-Dimethyl-4H-1,2,4-triazole; 3,5-Dimethyl-1H-1,2,4-triazole; 3,5-Dimethyl-4H-1,2,4-triazole

登记号

• CAS号: 7343-34-2
• MDL号: MFCD00656686; MFCD00825709
• PubChem SID: 162063039
• PubChem CID: 139001

理论计算性质

• Acid pKa: 11.688526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8650875
• LogD (pH = 7.4): -0.85963655
• Log P: -0.8595464
• 摩尔折射率: 28.1104 cm^3
• 极化性: 9.80852 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 128 - 130°C
• 疏水性(logP): 0.257

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H7N3

详细说明

Sigma Aldrich - CBR00083

Other Notes
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