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

Base Information

• Chemical Name: 3,5-dibromo-1-methyl-1H-1,2,4-triazole
• CAS No.: 23579-79-5
• Molecular Formula: C3H3Br2N3
• Molecular Weight: 240.885
• Hs Code.: 2933990090
• European Community (EC) Number: 836-972-5
• DSSTox Substance ID: DTXSID90589379
• Nikkaji Number: J2.810.818D
• Wikidata: Q82482716
• Mol file: 23579-79-5.mol

Synonyms:3,5-dibromo-1-methyl-1H-1,2,4-triazole;23579-79-5;3,5-dibromo-1-methyl-1,2,4-triazole;1H-1,2,4-Triazole, 3,5-dibromo-1-methyl-;MFCD09426402;SCHEMBL6915240;DTXSID90589379;OAPQSGTTZLYWJB-UHFFFAOYSA-N;STK361423;AKOS003405694;AS-10100;SY038602;DB-112391;CS-0061739;EN300-248848;O10917;A878206;AP-853/43405354;3 pound not5-Dibromo-1-methyl-1H-1 pound not2 pound not4-triazole

Chemical Property of 3,5-dibromo-1-methyl-1H-1,2,4-triazole

Chemical Property:

• Boiling Point: 326.6±25.0 °C(Predicted)
• PKA: -1.31±0.10(Predicted)
• PSA: 30.71000
• Density: 2.49±0.1 g/cm3(Predicted)
• LogP: 1.34010
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 240.86732
• Heavy Atom Count: 8
• Complexity: 88.6

Purity/Quality:

98%min ^*data from raw suppliers

3,5-Dibromo-1-methyl-1H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NC(=N1)Br)Br
• Uses: 3,5-Dibromo-1-methyl-1H-1,2,4-triazole is an intermediate in the preparation of modulators of Rho-associated protein kinase.

Technology Process of 3,5-dibromo-1-methyl-1H-1,2,4-triazole

There total 3 articles about 3,5-dibromo-1-methyl-1H-1,2,4-triazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

3,5-dibromotriazole (7411-23-6) + methyl iodide (74-88-4) → 3,5-dibromo-1-methyl-1H-1,2,4-triazole (23579-79-5)

Guidance literature:

3,5-dibromotriazole; With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0 - 25 ℃; for 1h;

methyl iodide; In N,N-dimethyl-formamide; mineral oil; at 0 - 25 ℃; for 18h;

Reference yield: 88.0%

3,5-dibromotriazole (7411-23-6) + dimethyl sulfate (77-78-1) → 3,5-dibromo-1-methyl-1H-1,2,4-triazole (23579-79-5)

Guidance literature:

3,5-dibromotriazole; With sodium hydroxide; In water; acetone; at 20 ℃; for 0.333333h;

dimethyl sulfate; In water; acetone; for 2h; Reflux;

DOI:10.1134/S1070428018100160

Reference yield:

→ 3,5-dibromo-1-methyl-1H-1,2,4-triazole (23579-79-5)

Guidance literature:

3,5-Dibrom-1,2,4-triazol, Diazomethan;

upstream raw materials:

3,5-dibromotriazole

methyl iodide

dimethyl sulfate

Downstream raw materials:

3-bromo-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-1H-1,2,4-triazol-5-amine

C₁₀H₁₁BrN₄

Refernces

• 1、 -. "TRPML MODULATORS". Paragraph 0367. . Retrieved 2021/06/26.
• 2、 -. "HETEROCYCLYLAMINO-SUBSTITUTED TRIAZOLES AS MODULATORS OF RHO-ASSOCIATED PROTEIN KINASE". Page/Page column 84. . Retrieved 2019/08/12.