4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Base Information

• Chemical Name: 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• CAS No.: 127570-96-1
• Molecular Formula: C10H8N4OS
• Molecular Weight: 232.26200
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30427706
• Wikidata: Q82240373
• ChEMBL ID: CHEMBL1581721
• Mol file: 127570-96-1.mol

Synonyms:127570-96-1;4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one;1-mercapto-4-methyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one;4-methyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one;MLS001173883;1-Mercapto-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one;SMR000595765;4-methyl-1-sulfanyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one;CHEMBL1581721;BDBM80320;cid_7064071;DTXSID30427706;AWMQHQDTPFMYHT-UHFFFAOYSA-N;HMS2915O11;BBL040674;MFCD08271782;STK350850;AKOS000313471;CS-0234983;EN300-15144;Z118307556;4-methyl-1-thioxo-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one;2,4-Dihydro-4-methyl-1-thioxo[1,2,4]triazolo[4,3-a]quinazolin-5(1H)-one;4-Methyl-1-sulfanylidene-2,4-dihydro[1,2,4]triazolo[4,3-a]quinazolin-5(1H)-one;4-methyl-1-thioxo-1,2,4,5-tetrahydro[1,2,4]-triazolo[4,3-a]quinazolin-5-one

Chemical Property of 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Chemical Property:

• Vapor Pressure: 1.84E-05mmHg at 25°C
• Boiling Point: 363.2oC at 760 mmHg
• Flash Point: 173.4oC
• PSA: 90.99000
• Density: 1.61g/cm3
• LogP: 0.86990
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 232.04188206
• Heavy Atom Count: 16
• Complexity: 394

Purity/Quality:

99.90% ^*data from raw suppliers

1-mercapto-4-methyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)C2=CC=CC=C2N3C1=NNC3=S

Technology Process of 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

There total 3 articles about 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-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: 81.0%

carbon disulfide (75-15-0,12122-00-8) + 2-hydrazino-3-methyl-4a,8a-dihydro-3H-quinazolin-4-one (61507-80-0) → 1-Mercapto-4-methyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (127570-96-1)

Guidance literature:

With pyridine; for 5h; Heating;

Reference yield: 75.0%

carbon disulfide (75-15-0,12122-00-8) + 2-hydrazino-3-methyl-4a,8a-dihydro-3H-quinazolin-4-one (61507-80-0) → 4-methyl-1-thioxo-1,2,4,5-tetrahydro[1,2,4]triazolo[4,3-a]quinazolin-5-one (127570-96-1)

Guidance literature:

With potassium hydroxide; In ethanol; at 70 ℃; for 6h;

DOI:10.3390/60600557

Reference yield:

2-mercapto-3-methyl-3,4-dihydroquinazolin-4-one (1705-09-5) → 4-methyl-1-thioxo-1,2,4,5-tetrahydro[1,2,4]triazolo[4,3-a]quinazolin-5-one (127570-96-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 65 percent / N₂H₄*H₂O / butan-1-ol / 18 h / Heating

2: 75 percent / aq. KOH / ethanol / 6 h / 70 °C

With potassium hydroxide; hydrazine hydrate; In ethanol; butan-1-ol;

DOI:10.3390/60600557

upstream raw materials:

carbon disulfide

2-hydrazino-3-methyl-4a,8a-dihydro-3H-quinazolin-4-one

2-mercapto-3-methyl-3,4-dihydroquinazolin-4-one