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...

General Information

Structure

Molecular Formula

C₃H₃N₃O₂

Molecular Mass

113.07482

Exact Mass

113.02252635

Charge

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

Calculated Properties

JChem

Acid pKa

3.09586

H Acceptors

H Donor

LogD (pH = 5.5)

-2.7364495

LogD (pH = 7.4)

-3.7314155

Log P

-0.37396204

Molar Refractivity

25.6529

Polarizability

8.833374

Polar Surface Area

78.87

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

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 Traditional name

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 name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD00078268MFCD00186418

CAS Number

4928-87-4

PubChem CID

295900