1H-1,2,4-triazole-5-carboxylic acid

• ChemBase编号: 13885
• 分子式: C3H3N3O2
• 平均质量: 113.07482
• 单一同位素质量: 113.02252635
• SMILES: c1(C(=O)O)nc[nH]n1
• Canonical SMILES: OC(=O)c1n[nH]cn1
• InChI: InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6)
• InChIKey: LJVQHXICFCZRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-1,2,4-triazole-5-carboxylic acid; 1H-1,2,4-triazole-3-carboxylic acid; 4H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 2H-1,2,4-triazole-3-carboxylic acid; 1H-1,2,4-triazole-3-carboxylic acid; 4H-1,2,4-triazole-3-carboxylic acid
• 别名: 1,2,4-三氮唑-3-羧酸; 3-Carboxy-1H-1,2,4-triazole; 1H-1,2,4-Triazole-3-carboxylic acid 97%; 5-Carboxy-1H-1,2,4-triazole; 2H-1,2,4-Triazole-3-carboxylic acid; 1H-1,2,4-Triazole-5-carboxylic acid; 1H-1,2,4-triazole-3-carboxylic acid; 1H-[1,2,4]Triazole-3-carboxylic acid; 1,2,4-Triazole-3-carboxylic acid; 1H-1,2,4-Triazole-3-carboxylic Acid; s-Triazole-3-carboxylic Acid; 4H-1,2,4-Triazole-3-carboxylic Acid; NSC 165527; NSC 202574; 1,2,4-Triazole-3-carboxylic Acid

登记号

• CAS号: 4928-87-4
• MDL号: MFCD00186418; MFCD00078268
• PubChem SID: 160977192; 24884356
• PubChem CID: 295900

理论计算性质

• Acid pKa: 3.09586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7364495
• LogD (pH = 7.4): -3.7314155
• Log P: -0.37396204
• 摩尔折射率: 25.6529 cm^3
• 极化性: 8.833374 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132 - 136°C; 132-136 °C; 132-136°C
• 疏水性(logP): 0.0020

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C3H3N3O2

详细说明

Sigma Aldrich - 658472

包装
1, 10 g in glass bottle

Toronto Research Chemicals - T767395

1,2,4-Triazole-3-carboxylic Acid is a major metabolite of the antiviral agent Ribavirin (R414475).

参考文献

• Miller, J.P. et al.: Ann. N.Y. Acad. Sci., 284, 211 (1977)
• Catlin, D. et al.: Ribavirin: Broad Spec. Antivir. Ag., 83 (1977)
• Lin, C.C. et al.: Antimicrob. Ag. Chemother., 50, 2368 (1977)