4-isopropyl-5-methyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-isopropyl-5-methyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 151519-23-2
• Molecular Formula: C6H11 N3 S
• Molecular Weight: 157.239
• European Community (EC) Number: 854-735-4
• Mol file: 151519-23-2.mol

Synonyms:151519-23-2;4-isopropyl-5-methyl-4H-1,2,4-triazole-3-thiol;5-methyl-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol;3H-1,2,4-Triazole-3-thione,2,4-dihydro-5-methyl-4-(1-methylethyl)-(9CI);5-Methyl-4-isopropyl-4H-1,2,4-triazole-3-thiol;3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione;SCHEMBL17045649;BGA51923;MFCD03423402;STK475954;AKOS003356756;AKOS040707743;AT38014;MCULE-9516379908;LS-01245;DB-283057;CS-0309077;EN300-155292;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-(1-methylethyl)-

Chemical Property of 4-isopropyl-5-methyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• PSA: 69.51000
• LogP: 1.45610
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 157.06736854
• Heavy Atom Count: 10
• Complexity: 185

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NNC(=S)N1C(C)C

Technology Process of 4-isopropyl-5-methyl-4H-1,2,4-triazole-3-thiol

There total 1 articles about 4-isopropyl-5-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:

2-acetyl-N-isopropylhydrazinecarbothioamide → 4-isopropyl-5-methyl-4H-1,2,4-triazole-3-thiol (151519-23-2)

Guidance literature:

With sodium hydroxide; In water; for 6h; Reflux; Inert atmosphere;

DOI:10.1002/cmdc.201100144

Reference yield:

4-isopropyl-5-methyl-4H-1,2,4-triazole-3-thiol (151519-23-2) → N-(4-cyanophenyl)-2-{[4-(prop-2-yl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

Guidance literature:

Multi-step reaction with 3 steps

1.1: potassium carbonate / acetonitrile / 20 °C

2.1: lithium hydroxide / ethanol; water / 20 °C

3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.17 h / 20 °C

3.2: 0.17 h / 20 °C

3.3: 12 h / 20 °C / Alkaline conditions

With potassium carbonate; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; lithium hydroxide; In ethanol; dichloromethane; water; acetonitrile;

DOI:10.1016/j.bmc.2019.115142

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