3-[3-Tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole

Base Information

• Chemical Name: 3-[3-Tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole
• CAS No.: 783331-24-8
• Molecular Formula: C₁₇H₂₀N₈O₂
• Molecular Weight: 368.398
• UNII: TXZ4DVJ9MF
• DSSTox Substance ID: DTXSID60426080
• Nikkaji Number: J2.319.150D
• Wikipedia: MRK-016
• Wikidata: Q21099629
• Pharos Ligand ID: 8KHB37ZDTXNA
• ChEMBL ID: CHEMBL363211
• Mol file: 783331-24-8.mol

Synonyms:3-tBu-MMTMPT;3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-1,2,4-triazol-5-ylmethoxy)pyrazolo(1,5-d)(1,2,4)triazine;3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-1,2,4-triazol-5-ylmethoxy)pyrazolo(1,5-d)-(1,2,4)triazine;MRK 016;MRK-016;MRK016

Chemical Property of 3-[3-Tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole

Chemical Property:

• PSA: 109.05000
• LogP: 2.09270
• Storage Temp.: Store at +4°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 368.17092191
• Heavy Atom Count: 27
• Complexity: 518

Purity/Quality:

99.90% ^*data from raw suppliers

MRK 016 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NO1)C2=NN=CC3=C(C(=NN32)OCC4=NC=NN4C)C(C)(C)C

Technology Process of 3-[3-Tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole

There total 7 articles about 3-[3-Tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole 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: 73.0%

3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-[1,2,4]triazol-3-ylmethoxy)pyrazolo[1,5-d][1,2,4]triazine (342652-66-8) + 3-chloromethyl-2-methyl-2H-[1,2,4]triazole hydrochloride (135206-76-7) → 3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-1,2,4-triazol-5-ylmethoxy)pyrazolo[1,5-d][1,2,4]triazine (783331-24-8)

Guidance literature:

Reference yield: 58.0%

3-chloromethyl-2-methyl-2H-[1,2,4]triazole hydrochloride (135206-76-7) + 3-tert-butyl-2-hydroxy-7-(5-methylisoxazol-3-yl)pyrazolo[1,5-d][1,2,4]triazine (342652-81-7) → 3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-1,2,4-triazol-5-ylmethoxy)pyrazolo[1,5-d][1,2,4]triazine (783331-24-8)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 50 ℃; for 2h;

DOI:10.1021/jm040863t

Reference yield:

5-methylisoxazole-3-carboxylic acid hydrazide (62438-03-3) → 3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-1,2,4-triazol-5-ylmethoxy)pyrazolo[1,5-d][1,2,4]triazine (783331-24-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 67 percent / xylene / 72 h / Heating

2: 85 percent / NaOH / methanol / 1 h / 60 °C

3: 58 percent / K₂CO₃ / dimethylformamide / 2 h / 50 °C

With sodium hydroxide; potassium carbonate; In methanol; N,N-dimethyl-formamide; xylene;

DOI:10.1021/jm040863t

upstream raw materials:

3-chloromethyl-2-methyl-2H-[1,2,4]triazole hydrochloride

3-tert-butyl-2-hydroxy-7-(5-methylisoxazol-3-yl)pyrazolo[1,5-d][1,2,4]triazine

5-methylisoxazole-3-carboxylic acid hydrazide

4-tert-butyl-3-hydroxy-5-hydroxymethylpyrazole