3-Bromo-5-methyl-1H-1,2,4-triazole

Name: 3-Bromo-5-methyl-1H-1,2,4-triazole
Brand: ChemScene
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CAS No. 26557-90-4
Cat. No. CS-0450524
Purity≥97%
MDL No.None

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3-Bromo-5-methyl-1H-1,2,4-triazole|CS-0450524

Structure of 26557-90-4

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General Information

CAS No. 26557-90-4
Cat. No. CS-0450524
Purity ≥97%
MDL No. None
Storage -20°C, sealed storage, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₃H₄BrN₃
Molecular Weight 161.99
Synonym(s) 1H-1,2,4-Triazole, 3-bromo-5-methyl-
SMILES CC1=NC(=NN1)Br

Description

3-Bromo-5-methyl-1H-1,2,4-triazole features a brominated triazole core with a methyl group at the 5-position, offering enhanced reactivity in cross-coupling and functionalization workflows. The electron-deficient triazole ring facilitates nucleophilic substitution, while the methyl substituent improves solubility and stability under standard conditions. This compound serves as a key intermediate in medicinal chemistry and agrochemical synthesis.

Application

3-Bromo-5-methyl-1H-1,2,4-triazole serves as a versatile building block in medicinal chemistry and heterocyclic synthesis. The bromo group enables palladium-catalyzed cross-coupling reactions, while the methyl substituent enhances solubility and modulates electronic properties. Its stability under standard bench conditions facilitates straightforward handling and purification. Functions effectively in Suzuki-Miyaura, Sonogashira, and Buchwald-Hartwig transformations to construct complex triazolyl scaffolds relevant to pharmaceutical development.

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 : H315-H319
Precautionary Statements : P264-P280-P302+P352-P362+P364

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Computational Chemistry Data

TPSA 41.57
LogP 0.87562
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Key Words

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3-Bromo-5-methyl-1H-1,2,4-triazole

CAS No. 26557-90-4

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