Ethyl 1H-1,2,4-triazole-5-carboxylate

Name: Ethyl 1H-1,2,4-triazole-5-carboxylate
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CAS No. 64922-04-9
Cat. No. CS-0151652
Purity≥98%
MDL No.MFCD00619109

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Ethyl 1H-1,2,4-triazole-5-carboxylate|CS-0151652

Structure of 64922-04-9

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General Information

CAS No. 64922-04-9
Cat. No. CS-0151652
Purity ≥98%
MDL No. MFCD00619109
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₅H₇N₃O₂
Molecular Weight 141.13
Synonym(s) Ethyl-1H-1,2,4-triazole-5-carboxylate
SMILES CCOC(=O)C1=NNC=N1

Description

Ethyl 1H-1,2,4-triazole-5-carboxylate features a triazole ring bearing both ester and carboxylate functionalities, enabling direct integration into heterocyclic synthesis. This bench-stable reagent serves as a key building block for pharmaceutical intermediates and agrochemicals, offering enhanced solubility in polar organic solvents. The electron-deficient triazole core facilitates nucleophilic substitution reactions under mild conditions.

Application

Ethyl 1H-1,2,4-triazole-5-carboxylate serves as a versatile building block in medicinal chemistry and heterocyclic synthesis. Its carboxylate functionality enables straightforward derivatization via ester hydrolysis or amidation, while the triazole ring offers robust stability and favorable polarity for downstream applications. The compound exhibits excellent bench stability and facilitates efficient coupling reactions, making it well-suited for constructing triazolyl-containing scaffolds in API development and combinatorial libraries.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 67.87
LogP -0.0186
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Key Words

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Ethyl 1H-1,2,4-triazole-5-carboxylate

CAS No. 64922-04-9

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