3-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

Base Information

• Chemical Name: 3-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• CAS No.: 54025-94-4
• Molecular Formula: C11H10N4S
• Molecular Weight: 230.293
• DSSTox Substance ID: DTXSID80358793
• Wikidata: Q82139641
• ChEMBL ID: CHEMBL1623612
• Mol file: 54025-94-4.mol

Synonyms:3-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;54025-94-4;CHEMBL1623612;DTXSID80358793;BBL037795;MFCD00128574;STK298400;AKOS000305423;EN300-228764;AA-504/33806055

Chemical Property of 3-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

Chemical Property:

• PSA: 68.37000
• LogP: 1.38020
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 230.06261751
• Heavy Atom Count: 16
• Complexity: 288

Purity/Quality:

99% ^*data from raw suppliers

3-Methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN=C2N1N=C(CS2)C3=CC=CC=C3

Technology Process of 3-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

There total 6 articles about 3-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 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: 93.0%

4-amino-5-methyl-2,4-dihydro-[1,2,4]triazole-3-thione (20939-15-5,121761-38-4) + α-bromoacetophenone (70-11-1) → 3-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazine (54025-94-4)

Guidance literature:

With H₃[PW₁₂O₄₀]*6H₂O-SiO₂; sodium; In ethanol; for 0.75h; Reagent/catalyst; Time; Reflux; Green chemistry;

DOI:10.4314/bcse.v28i1.8

Reference yield: 91.0%

2-hydrazinyl-5-phenyl-6H-1,3,4-thiadiazine monohydrobromide + Triethyl orthoacetate (78-39-7) → 3-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazine (54025-94-4)

Guidance literature:

With trifluoroacetic acid; at 20 ℃; for 12h; Time;

DOI:10.1007/s10593-018-2325-8

Reference yield: 86.0%

α-bromoacetophenone (70-11-1) + 3-methyl-4-amino-5-mercapto-1,2,4-triazole (20939-15-5) → 3-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazine (54025-94-4)

Guidance literature:

α-bromoacetophenone; 3-methyl-4-amino-5-mercapto-1,2,4-triazole; In ethanol; for 3h; Reflux;

With potassium carbonate; In ethanol; for 1h;

upstream raw materials:

4-amino-5-methyl-2,4-dihydro-[1,2,4]triazole-3-thione

α-bromoacetophenone

Triethyl orthoacetate

5-phenyl-3,6-dihydro-[1,3,4]thiadiazin-2-one hydrazone

Downstream raw materials:

1-acetyl-7-acetylsulfanyl-3-methyl-6-phenyl-1H-pyrazolo[5,1-c][1,2,4]triazole