16681-73-5

Basic information

• Product Name: 3-bromo-4-methyl-1,2,4-triazole
• Synonyms: 3-bromo-4-methyl-1,2,4-triazole;3-broMo-4-Methyl-4H-1,2,4-triazole;4H-1,2,4-Triazole, 3-bromo-4-methyl-;4H-1,2,4-Triazole,3-bromo-4-methyl-;MFCD10696422
• CAS NO: 16681-73-5
• Molecular Formula: C₃H₄BrN₃
• Molecular Weight: 161.99
• Product Categories: API intermediates
• Mol File: 16681-73-5.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 255.9 °C at 760 mmHg
• Flash Point: 108.5 °C
• Appearance: /
• Density: 1.93 g/cm³
• Vapor Pressure: 0.0159mmHg at 25°C
• Refractive Index: 1.669
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• PKA: 0.54±0.10(Predicted)
• CAS DataBase Reference: 3-bromo-4-methyl-1,2,4-triazole(CAS DataBase Reference)
• NIST Chemistry Reference: 3-bromo-4-methyl-1,2,4-triazole(16681-73-5)
• EPA Substance Registry System: 3-bromo-4-methyl-1,2,4-triazole(16681-73-5)

Safety Data

• Hazardous Substances Data: 16681-73-5(Hazardous Substances Data)

Usage

General Description

3-bromo-4-methyl-1,2,4-triazole is a chemical compound with the molecular formula C3H4BrN3. It is a heterocyclic organic compound that contains a triazole ring. This chemical is commonly used as an intermediate in the synthesis of pharmaceuticals, agrochemicals, and other organic compounds. It is also used in the production of photoactive materials and as a building block in organic synthesis. 3-bromo-4-methyl-1,2,4-triazole is known for its versatile reactivity and is often utilized as a building block in the production of various chemical compounds. Additionally, it is considered to be a potential starting material for the synthesis of bioactive compounds due to its unique structure and reactivity.

InChI:InChI=1/C3H4BrN3/c1-7-2-5-6-3(7)4/h2H,1H3

Upstream product

• 10570-40-8 4-methyl-4H-[1,2,4]triazole 

Downstream Products

• 489468-68-0 4-[1-(4-fluorophenyl)-5-(1-methyl-1,3,4-triazol-2-yl)-1H-indol-3-yl]piperidine-1-carboxylic acid tert-butyl ester 

Relevant articles and documents

Novel small molecule bradykinin B2 receptor antagonists

Blockade of the bradykinin B2 receptor provides therapeutic benefit in hereditary angioedema (HAE) and potentially in many other diseases. Herein, we describe the development of highly potent B2 receptor antagonists with a molecular weight of approximately 500 g/mol. First, known quinoline-based B2 receptor antagonists were stripped down to their shared core motif 53, which turned out to be the minimum pharmacophore. Targeted modifications of 53 resulted in the highly water-soluble lead compound 8a. Extensive exploration of its structure-activity relationship resulted in a series of highly potent B2 receptor antagonists, featuring a hydrogen bond accepting functionality, which presumably interacts with the side chain of Asn-107 of the B2 receptor. Optimization of the microsomal stability and cytochrome P450 inhibition eventually led to the discovery of the highly potent and orally available B2 receptor antagonist 52e (JSM10292), which showed the best overall properties.