Suritozole

Base Information

• Chemical Name: Suritozole
• CAS No.: 110623-33-1
• Molecular Formula: C10H10 F N3 S
• Molecular Weight: 223.274
• Hs Code.: 2933990090
• UNII: 3H7H68317X
• DSSTox Substance ID: DTXSID10149333
• Nikkaji Number: J509.240J
• Wikipedia: Suritozole
• Wikidata: Q7646369
• NCI Thesaurus Code: C152479
• ChEMBL ID: CHEMBL278764
• Mol file: 110623-33-1.mol

Synonyms:2,4-dimethyl-5-(3-fluorophenyl)-3H-1,2,4-triazole-3-thione;MDL 26,479;MDL 26479;MDL-26479;suritozole

Chemical Property of Suritozole

Chemical Property:

• Vapor Pressure: 0.00405mmHg at 25°C
• Boiling Point: 279.3°C at 760 mmHg
• Flash Point: 122.7°C
• PSA: 54.84000
• Density: 1.29g/cm³
• LogP: 2.29420
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 223.05794667
• Heavy Atom Count: 15
• Complexity: 305

Purity/Quality:

98%min ^*data from raw suppliers

SURITOZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NN(C1=S)C)C2=CC(=CC=C2)F
• Uses: Antidepressant.

Technology Process of Suritozole

There total 6 articles about Suritozole 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: 85.0%

2,4-dimethylthiosemicarbazide (6621-75-6) + 3-fluorobenzoyl chloride (1711-07-5) → 3-fluorobenzoic acid (455-38-9) + 5-(3-fluorophenyl)-2,4-dihydro-2,4-dimethyl-3H-1,2,4-triazole-3-thione (110623-33-1)

Guidance literature:

With sodium hydroxide; In water; toluene; at 50 - 84 ℃; for 1.75h; Temperature; Kinetics; Large scale;

DOI:10.1021/op700101g

Reference yield:

3-fluorobenzoyl chloride (1711-07-5) → 5-(3-fluorophenyl)-2,4-dihydro-2,4-dimethyl-3H-1,2,4-triazole-3-thione (110623-33-1)

Guidance literature:

Multi-step reaction with 2 steps

1: CHCl₃ / Ambient temperature

2: 1M NaHCO₃ / H₂O / 17 h / Heating

With sodium hydrogencarbonate; In chloroform; water;

DOI:10.1021/jm00401a031

Reference yield:

sodium hydrogencarbonate (144-55-8) + 1-(3-fluorobenzoyl)-2,4-dimethylthiosemicarbazide (110623-52-4) → 5-(3-fluorophenyl)-2,4-dihydro-2,4-dimethyl-3H-1,2,4-triazole-3-thione (110623-33-1)

Guidance literature:

upstream raw materials:

1-(3-fluorobenzoyl)-2,4-dimethylthiosemicarbazide

3-fluorobenzoyl chloride

sodium hydrogencarbonate

2,4-dimethylthiosemicarbazide

Downstream raw materials:

3-(3-fluorophenyl)-1,4-dimethyl-1,2,4-triazolium hydrosulfate