CAS 4928-87-4|1H-[1,2,4]Triazole-3-carboxylic acid|1H-1,2,4-triazole-3-carboxylic acid|1H-1,2,4-triazole-3-carboxylic acid|1H-1,2,4-Triazole-3-carboxylic acid 97%|3-Carboxy-1H-1,2,4-triazole|1,2,4-三...

基本信息

化学结构

分子式

C₃H₃N₃O₂

分子量

113.07482

精确质量

113.02252635

电荷

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

Canonic Smiles

OC(=O)c1n[nH]cn1

Isomeric Smiles

c1(C(=O)O)nc[nH]n1

计算属性

JChem

Acid pKa

3.09586

质子受体

质子供体

LogD (pH = 5.5)

-2.7364495

LogD (pH = 7.4)

-3.7314155

Log P

-0.37396204

摩尔折射率

25.6529

极化性

8.833374

极化表面积

78.87

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

1H-[1,2,4]Triazole-3-carboxylic acid1H-1,2,4-Triazole-3-carboxylic acid 97%3-Carboxy-1H-1,2,4-triazole1,2,4-三氮唑-3-羧酸1,2,4-Triazole-3-carboxylic acid5-Carboxy-1H-1,2,4-triazole1H-1,2,4-Triazole-5-carboxylic acid2H-1,2,4-Triazole-3-carboxylic acid1,2,4-Triazole-3-carboxylic AcidNSC 1655271H-1,2,4-Triazole-3-carboxylic AcidNSC 2025744H-1,2,4-Triazole-3-carboxylic Acids-Triazole-3-carboxylic Acid1H-1,2,4-triazole-3-carboxylic acid

IUPAC传统名

1H-1,2,4-triazole-3-carboxylic acid 2H-1,2,4-triazole-3-carboxylic acid 4H-1,2,4-triazole-3-carboxylic acid

IUPAC标准名

1H-1,2,4-triazole-3-carboxylic acid 1H-1,2,4-triazole-5-carboxylic acid 4H-1,2,4-triazole-3-carboxylic acid

名称和标识

数据登录号

CAS号

4928-87-4

MDL号

MFCD00078268MFCD00186418

PubChem CID

295900