4-phenyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Base Information

• Chemical Name: 4-phenyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• CAS No.: 67442-90-4
• Molecular Formula: C15H10N4OS
• Molecular Weight: 294.337
• NSC Number: 666359
• DSSTox Substance ID: DTXSID201333733
• Nikkaji Number: J1.896.851G
• Pharos Ligand ID: A9ZNGH17124N
• ChEMBL ID: CHEMBL1455989
• Mol file: 67442-90-4.mol

Synonyms:67442-90-4;4-phenyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one;1-Mercapto-4-phenyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one;NSC666359;4-phenyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one;MLS001170985;SMR000591622;4-phenyl-1-thioxo-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one;4-Phenyl-1-thioxo-2,4-dihydro[1,2,4]triazolo[4,3-a]quinazolin-5(1H)-one;CHEMBL1455989;BDBM80326;cid_2363240;DTXSID201333733;HMS1723N07;HMS2895G04;STL157724;AKOS000116293;NSC-666359;NCI60_023057;EN300-03425;MLS-0338814.0001;SR-01000034701;SR-01000034701-1;Z56844962;4-phenyl-1-sulfanyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one;4-phenyl-1-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-5(4h)-one;4-Phenyl-1-thioxo-1,2-dihydro[1,2,4]triazolo[4,3-a]quinazoline-5(4H)-one

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

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 294.05753213
• Heavy Atom Count: 21
• Complexity: 500

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N4C2=NNC4=S

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

There total 18 articles about 4-phenyl-1-sulfanyl-4H,5H-[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: 77.0%

carbon disulfide (75-15-0,12122-00-8) + 2-hydrazino-3-phenyl-3H-quinazolin-4-one (731-52-2) → 1-mercapto-4-phenyl-1,2,4-triazolo<4,3-a>quinazolin-5(4H)-one (67442-90-4)

Guidance literature:

With potassium hydroxide; In methanol; for 4h; Heating;

DOI:10.1246/bcsj.56.1227

Reference yield: 30.0%

carbon disulfide (75-15-0,12122-00-8) + 2-hydrazino-3-phenyl-3H-quinazolin-4-one (731-52-2) → 4-phenyl-5-oxo-1-thioxo-1,2,4,5-tetrahydro-s-triazolo<4,3-a>-quinazoline (67442-90-4)

Guidance literature:

With potassium hydroxide; at 5 - 20 ℃;

DOI:10.1002/ardp.201500115

Reference yield:

3-phenyl-2-thioxo-2,3-dihydro-1H-quinazolin-4-one (18741-24-7) → 4-phenyl-5-oxo-1-thioxo-1,2,4,5-tetrahydro-s-triazolo<4,3-a>-quinazoline (67442-90-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium acetate / ethanol / 6 h / Reflux

2: pyridine / 4 h / Reflux

With pyridine; sodium acetate; In ethanol;

DOI:10.1080/00397911.2011.642924

upstream raw materials:

carbon disulfide

2-hydrazino-3-phenyl-3H-quinazolin-4-one

3-phenyl-2,4-(1H,3H)-quinazolinedione

2-chloro-3-phenylquinazoline-4-(3H)-one

Downstream raw materials:

1-oxo-4-phenyl-N²-(2',3',4',6'-tetra-O-acetyl-β-D-glucopyranosyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

4-phenyl-N²-(2',3',4',6'-tetra-O-acetyl-β-D-galactopyranosyl)-1-thioxo[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

4-phenyl-N²-(2',3',4',6'-tetra-O-acetyl-β-D-glucopyranosyl)-1-thioxo[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one