4-(tert-butyl)-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-(tert-butyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 29983-27-5
• Molecular Formula: C6H11N3S
• Molecular Weight: 157.23700
• European Community (EC) Number: 862-937-9
• DSSTox Substance ID: DTXSID501320882
• ChEMBL ID: CHEMBL1424078
• Mol file: 29983-27-5.mol

Synonyms:4-(tert-butyl)-4H-1,2,4-triazole-3-thiol;4-tert-butyl-4H-1,2,4-triazole-3-thiol;29983-27-5;4-tert-butyl-1H-1,2,4-triazole-5-thione;4-tert-butyl-4,5-dihydro-1H-1,2,4-triazole-5-thione;Maybridge4_000751;MLS000851314;SCHEMBL3991013;CHEMBL1424078;DTXSID501320882;HMS1523C03;HMS2778F10;AKOS009280844;IDI1_031333;SMR000457657;CS-0257354;EN300-67068;Z367652964

Chemical Property of 4-(tert-butyl)-4H-1,2,4-triazole-3-thiol

Chemical Property:

• PSA: 69.51000
• LogP: 1.32180
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 157.06736854
• Heavy Atom Count: 10
• Complexity: 180

Purity/Quality:

98%min ^*data from raw suppliers

4-(Tert-butyl)-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: CC(C)(C)N1C=NNC1=S

Technology Process of 4-(tert-butyl)-4H-1,2,4-triazole-3-thiol

There total 3 articles about 4-(tert-butyl)-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: 60.0%

N,N-dimethyl-formamide dimethyl acetal (4637-24-5) + 4-tert-butyl-3-thiosemicarbazide (13431-39-5) → 3-Mercapto-4-tert.-butyl-4H-1,2,4-triazol (29983-27-5)

Guidance literature:

Reference yield:

→ 3-Mercapto-4-tert.-butyl-4H-1,2,4-triazol (29983-27-5)

Guidance literature:

aus /BRN= 507219/ mit NaOMe u. HCO2C2H5;

Reference yield:

→ 4-t.-Butyl-1,2,4-triazolin-5-thion (29983-27-5)

Guidance literature:

aus entspr. Thiosemicarbazid,HCO2CH3;

DOI:10.1039/j39700002403

upstream raw materials:

N,N-dimethyl-formamide dimethyl acetal

4-tert-butyl-3-thiosemicarbazide