4-ethyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-ethyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 27105-98-2
• Molecular Formula: C₄H₇N₃S
• Molecular Weight: 129.186
• Hs Code.: 2933990090
• European Community (EC) Number: 801-519-2
• NSC Number: 252938
• DSSTox Substance ID: DTXSID90393514
• Mol file: 27105-98-2.mol

Synonyms:4-ethyl-4H-1,2,4-triazole-3-thiol;27105-98-2;4-ethyl-1H-1,2,4-triazole-5-thione;NSC252938;SCHEMBL2881981;DTXSID90393514;CBA10598;4-ethyl-1,2,4-triazole-3-thione;MFCD00185955;AKOS001106832;AKOS037645562;NSC-252938;AM803614;AS-61477;CS-0036232;EN300-14291;4-ethyl-4H-1,2,4-triazole-3-thiol, AldrichCPR;4-ethyl-4,5-dihydro-1H-1,2,4-triazole-5-thione;Z99599580

Chemical Property of 4-ethyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 2.69mmHg at 25°C
• Boiling Point: 158°Cat760mmHg
• PKA: 9.17±0.20(Predicted)
• Flash Point: 49.3°C
• PSA: 65.70000
• Density: 1.34g/cm³
• LogP: 0.96060
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 129.03606841
• Heavy Atom Count: 8
• Complexity: 131

Purity/Quality:

95%+ ^*data from raw suppliers

4-Ethyl-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: CCN1C=NNC1=S

Technology Process of 4-ethyl-4H-1,2,4-triazole-3-thiol

There total 5 articles about 4-ethyl-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: 78.0%

4-ethyl-1-formyl thiosemicarbazide (31409-15-1) → 4-ethyl-2,3-dihydro-4H-1,2,4-triazole-3-thione (27105-98-2)

Guidance literature:

With potassium carbonate; In tetrahydrofuran; water; at 50 ℃; for 5h;

DOI:10.3390/molecules23020252

Reference yield: 60.0%

4-ethyl-1-formyl thiosemicarbazide (31409-15-1) → 4-ethyl-4H-1,2,4-triazole-3-thiol (27105-98-2)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 90 ℃;

DOI:10.1016/j.ejmech.2020.112218

Reference yield:

Ethyl isothiocyanate (542-85-8) → 4-ethyl-4H-1,2,4-triazole-3-thiol (27105-98-2)

Guidance literature:

Ethyl isothiocyanate; With hydrazine; at 150 ℃; for 0.25h; Microwave irradiation;

With potassium carbonate; In water; for 16h; Reflux;

DOI:10.1016/j.bmcl.2014.04.081

upstream raw materials:

4-ethyl-1-formyl thiosemicarbazide

formic acid hydrazide

1-formyl-4-(4-methoxyphenyl)thiosemicarbazide

Ethyl isothiocyanate