3,4-Dihydro-6-(1-methylethyl)-3-thioxo-1,2,4-triazin-5(2H)-one

Base Information

• Chemical Name: 3,4-Dihydro-6-(1-methylethyl)-3-thioxo-1,2,4-triazin-5(2H)-one
• CAS No.: 89598-60-7
• Molecular Formula: C6H9N3OS
• DSSTox Substance ID: DTXSID001178890

Synonyms:SCHEMBL17285599;DTXSID001178890;3,4-Dihydro-6-(1-methylethyl)-3-thioxo-1,2,4-triazin-5(2H)-one;89598-60-7

Chemical Property of 3,4-Dihydro-6-(1-methylethyl)-3-thioxo-1,2,4-triazin-5(2H)-one

Chemical Property:

• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.04663309
• Heavy Atom Count: 11
• Complexity: 234

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C1=NNC(=S)NC1=O

Technology Process of 3,4-Dihydro-6-(1-methylethyl)-3-thioxo-1,2,4-triazin-5(2H)-one

There total 5 articles about 3,4-Dihydro-6-(1-methylethyl)-3-thioxo-1,2,4-triazin-5(2H)-one 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: 95.0%

ethyl 3-methyl-2-oxobutanoate (20201-24-5) + thiosemicarbazide (79-19-6) → 5-Hydroxy-3-mercapto-6-isopropyl-1,2,4-triazin (89598-60-7)

Guidance literature:

ethyl 3-methyl-2-oxobutanoate; thiosemicarbazide; In ethanol; at 90 ℃; for 0.5h;

With sodium hydroxide; In water; for 0.5h; Reflux;

DOI:10.1002/cbdv.201100285

Reference yield: 75.0%

C8H15N3O2S (925460-24-8) → 5-Hydroxy-3-mercapto-6-isopropyl-1,2,4-triazin (89598-60-7)

Guidance literature:

C₈H₁₅N₃O₂S; With water; sodium carbonate; for 4h; Heating / reflux;

With acetic acid; In water; pH=5;

Reference yield:

α-thiosemicarbazono-isovaleric acid (89532-06-9) → 5-Hydroxy-3-mercapto-6-isopropyl-1,2,4-triazin (89598-60-7)

Guidance literature:

With sodium hydroxide;

upstream raw materials:

α-thiosemicarbazono-isovaleric acid

3-methyl-2-ketobutanoic acid

C₈H₁₅N₃O₂S

ethyl 3-methyl-2-oxobutanoate

Downstream raw materials:

2-[2-deoxy-3,5-bis-O-(4-methylbenzoyl)-β-D-erythro-pentofuranosyl]-6-(1-methylethyl)-1,2,4-triazine-3,5(2H,4H)-dione

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