3-Bromo-1-methyl-1H-1,2,4-triazole

Name: 3-Bromo-1-methyl-1H-1,2,4-triazole
Brand: ChemScene
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CAS No. 56616-91-2
Cat. No. CS-W016130
Purity≥97%
MDL No.MFCD11109755

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3-Bromo-1-methyl-1H-1,2,4-triazole|CS-W016130

Structure of 56616-91-2

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General Information

CAS No. 56616-91-2
Cat. No. CS-W016130
Purity ≥97%
MDL No. MFCD11109755
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₃H₄BrN₃
Molecular Weight 161.99
Synonym(s) 3-bromo-1-methyl-1,2,4-triazole
SMILES CN1N=C(Br)N=C1

Description

3-Bromo-1-methyl-1H-1,2,4-triazole is a bench-stable triazole derivative featuring a bromine substituent at the 3-position and a methyl group at nitrogen-1. This combination imparts enhanced electrophilicity and facilitates downstream functionalization in cross-coupling reactions. The molecule integrates readily into bioactive scaffolds due to its polar heterocyclic core and halogen handle, enabling efficient diversification in medicinal chemistry campaigns.

Application

3-Bromo-1-methyl-1H-1,2,4-triazole serves as a versatile building block in medicinal chemistry and heterocyclic synthesis. The bromine substituent enables palladium-catalyzed cross-coupling reactions, while the 1-methyl-1H-1,2,4-triazole core provides metabolic stability and hydrogen-bonding capability. It exhibits excellent bench stability, facilitates straightforward purification, and demonstrates broad functional group tolerance, making it well-suited for constructing bioactive scaffolds and API intermediates.

Safety Information

Download SDS

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

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Computational Chemistry Data

TPSA 30.71
LogP 0.5776
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Key Words

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3-Bromo-1-methyl-1H-1,2,4-triazole

CAS No. 56616-91-2

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