5-Ethoxy-7-fluoro-[1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione

Base Information

• Chemical Name: 5-Ethoxy-7-fluoro-[1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione
• CAS No.: 166524-68-1
• Molecular Formula: C7H7FN4OS
• Molecular Weight: 214.22
• European Community (EC) Number: 695-186-9
• DSSTox Substance ID: DTXSID901178542
• Mol file: 166524-68-1.mol

Synonyms:166524-68-1;5-Ethoxy-7-fluoro-[1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione;5-ethoxy-7-fluoro-1,2,4-triazolo[4,3-c]pyrimidine-3(2H)-thione;5-ethoxy-7-fluoro-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione;1,2,4-Triazolo[4,3-c]pyrimidine-3(2H)-thione,5-ethoxy-7-fluoro-(9CI);CEDLKUWEKFRXRC-UHFFFAOYSA-N;SCHEMBL8103051;DTXSID901178542;NS00005312

Chemical Property of 5-Ethoxy-7-fluoro-[1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione

Chemical Property:

• Boiling Point: 242.6±50.0 °C(Predicted)
• PKA: 6.48±0.40(Predicted)
• PSA: 87.30000
• Density: 1 +-.0.1 g/cm3(Predicted)
• LogP: 1.32470
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 214.03246020
• Heavy Atom Count: 14
• Complexity: 376

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=NC(=CC2=NNC(=S)N21)F

Technology Process of 5-Ethoxy-7-fluoro-[1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione

There total 3 articles about 5-Ethoxy-7-fluoro-[1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione 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: 97.0%

2-ethoxy-4-fluoro-6-hydrazinopyrimidine → 5-Ethoxy-7-fluoro-1,2,4-triazolo[4,3-c]pyrimidine-3(2H)-thione (166524-68-1)

Guidance literature:

With hydrogenchloride; carbon disulfide; dihydrogen peroxide; triethylamine; In water;

Reference yield: 92.0%

carbon disulfide (75-15-0,12122-00-8) + 2-ethoxy-4-fluoro-6-hydrazinopyrimidine → 5-Ethoxy-7-fluoro-1,2,4-triazolo[4,3-c]pyrimidine-3(2H)-thione (166524-68-1)

Guidance literature:

With triethylamine; In ethanol; at 25 - 72 ℃; for 4h; Inert atmosphere;

Reference yield:

→ 5-Ethoxy-7-fluoro-1,2,4-triazolo[4,3-c]pyrimidine-3(2H)-thione (166524-68-1) + 2-ethoxy-4,6-difluoropyrimidine (166524-65-8)

Guidance literature:

upstream raw materials:

carbon disulfide

Downstream raw materials:

5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2(3H)-thione

2,2’-dithiobis(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine)

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