CAS 3641-13-2|3-Amino-1H-1,2,4-triazole-5-carboxylic acid|5-Amino-1H-1,2,4-triazole-3-carboxylic acid|3-amino-1H-1,2,4-triazole-5-carboxylic acid|5-Amino-2H-1,2,4-triazole-3-carboxylic acid|5-amino-...

基本信息

化学结构

分子式

C₃H₄N₄O₂

分子量

128.08946

精确质量

128.03342539

电荷

InChI

InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7)

InChIKey

MVRGLMCHDCMPKD-UHFFFAOYSA-N

Canonic Smiles

Nc1nc([nH]n1)C(=O)O

Isomeric Smiles

n1c([nH]nc1N)C(=O)O

计算属性

JChem

Acid pKa

3.834367

质子受体

质子供体

LogD (pH = 5.5)

-2.1934505

LogD (pH = 7.4)

-3.7651803

Log P

-0.524102

摩尔折射率

30.2993

极化性

10.006878

极化表面积

104.89

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

3-Amino-1H-1,2,4-triazole-5-carboxylic acid5-Amino-1H-1,2,4-triazole-3-carboxylic acid5-Amino-2H-1,2,4-triazole-3-carboxylic acid5-Amino-4H-1,2,4-triazole-3-carboxylic acid5-amino-4H-1,2,4-triazole-3-carboxylic acid5-amino-1H-1,2,4-triazole-3-carboxylic acid3-AMino-1,2,4-triazole-5-carboxylic acid

IUPAC标准名

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

IUPAC传统名

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

名称和标识

数据登录号

CAS号

3641-13-2

MDL号

MFCD00010620MFCD00225624

PubChem SID

160998034