5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 80590-50-7
• Molecular Formula: C9H8 Cl N3 S
• Molecular Weight: 225.702
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10354708
• Wikidata: Q82133048
• Mol file: 80590-50-7.mol

Synonyms:5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol;80590-50-7;3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;SCHEMBL10942013;DTXSID10354708;BBL014067;MFCD01940417;STK411836;AKOS000268504;AKOS000602195;VS-04156;CS-0221536;EN300-09398;Z56978026;5-(2-chlorophenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol

Chemical Property of 5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 0.000795mmHg at 25°C
• Refractive Index: 1.696
• Boiling Point: 306°C at 760 mmHg
• Flash Point: 138.8°C
• PSA: 69.51000
• Density: 1.43g/cm³
• LogP: 2.42420
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 225.0127461
• Heavy Atom Count: 14
• Complexity: 279

Purity/Quality:

98%min ^*data from raw suppliers

5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NNC1=S)C2=CC=CC=C2Cl

Technology Process of 5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

There total 3 articles about 5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol 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%

1-(2-chlorobenzoyl)-4-methylthiosemicarbazide (154106-05-5) → 5-(2-chlorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (80590-50-7)

Guidance literature:

With sodium hydrogencarbonate; for 24h; Heating;

Reference yield:

methyl thioisocyanate (556-61-6) + 2-chlorobenzoylhydrazide (5814-05-1) → 5-(2-chlorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (80590-50-7)

Guidance literature:

methyl thioisocyanate; 2-chlorobenzoylhydrazide; In ethanol; at 80 ℃; for 3h;

With sodium hydroxide; at 100 ℃; for 4h;

DOI:10.3390/molecules26226948

Reference yield:

2-chlorobenzoylhydrazide (5814-05-1) → 5-(2-chlorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (80590-50-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 73 percent / tetrahydrofuran / 2 h / Heating

2: 77 percent / 1M aq. NaHCO₃ / 24 h / Heating

With sodium hydrogencarbonate; In tetrahydrofuran;

upstream raw materials:

1-(2-chlorobenzoyl)-4-methylthiosemicarbazide

2-chlorobenzoylhydrazide

methyl thioisocyanate

Downstream raw materials:

3-(2-chlorophenyl)-4-methyl-5-methylthio-4H-1,2,4-triazole

Refernces

• 1、 Kane,Staeger,Dalton,Miller,Dudley,Ogden,Kehne,Ketteler,McCloskey,Senyah,Chmielewski,Miller. "5-Aryl-3-(alkylthio)-4H-1,2,4-triazoles as selective antagonists of strychnine-induced convulsions and potential antispastic agents". . p. 125 - 132. Retrieved 2007/10/02.