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-...

General Information

Structure

Molecular Formula

C₃H₄N₄O₂

Molecular Mass

128.08946

Exact Mass

128.03342539

Charge

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

Calculated Properties

JChem

Acid pKa

3.834367

H Acceptors

H Donor

LogD (pH = 5.5)

-2.1934505

LogD (pH = 7.4)

-3.7651803

Log P

-0.524102

Molar Refractivity

30.2993

Polarizability

10.006878

Polar Surface Area

104.89

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

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 name

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 Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

3641-13-2

MDL Number

MFCD00010620MFCD00225624

PubChem SID

160998034