4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol

Base Information

• Chemical Name: 4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol
• CAS No.: 26131-68-0
• Molecular Formula: C9H10 N4 S
• Molecular Weight: 206.271
• Hs Code.: 29339900
• DSSTox Substance ID: DTXSID50353912
• Wikidata: Q82131765
• ChEMBL ID: CHEMBL1576865
• Mol file: 26131-68-0.mol

Synonyms:26131-68-0;4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol;4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-(3-pyridinyl)-;4-ethyl-5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol;4-ethyl-3-(pyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione;Oprea1_767324;Oprea1_792311;MLS000553300;Hexamethylenebis(chloroformate);SCHEMBL1545128;CHEMBL1576865;DTXSID50353912;NCPZCRVLFQRVRR-UHFFFAOYSA-N;HMS1647H15;HMS2494H14;MFCD02229826;STK134546;STK260108;AKOS000100085;AKOS002124697;AS-71832;SMR000178241;BB 0217201;CS-0308076;FT-0676749;EN300-106920;F81518;A877361;SR-01000450569;SR-01000450569-1;Z57121992;4-ethyl-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol

Chemical Property:

• Vapor Pressure: 0.000656mmHg at 25°C
• Boiling Point: 309°Cat760mmHg
• Flash Point: 140.7°C
• PSA: 82.40000
• Density: 1.34g/cm³
• LogP: 1.64870
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 206.06261751
• Heavy Atom Count: 14
• Complexity: 264

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=NNC1=S)C2=CN=CC=C2

Technology Process of 4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol

There total 8 articles about 4-Ethyl-5-pyridin-3-yl-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: 71.0%

4-ethyl-1-(pyridine-3-ylcarbonyl)thiosemicarbazide (26036-31-7) → 4-ethyl-3-(pyridin-3-yl)-Δ2-1,2,4-triazoline-5-thione (26131-68-0)

Guidance literature:

With sodium hydroxide; for 2h; Heating;

Reference yield:

Nicotinic acid hydrazide (553-53-7) + Ethyl isothiocyanate (542-85-8) → 4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol (26131-68-0)

Guidance literature:

Nicotinic acid hydrazide; Ethyl isothiocyanate; at 150 ℃; for 0.25h; Microwave irradiation;

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

DOI:10.1016/j.bmcl.2014.04.081

Reference yield:

Nicotinic acid hydrazide (553-53-7) → 4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol (26131-68-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 0.25 h / 150 °C / Microwave irradiation

2: potassium carbonate / water / 16 h / Reflux

With potassium carbonate; In water;

DOI:10.1016/j.bmcl.2014.04.081

upstream raw materials:

methyl 3-pyridinecarboxylate

Nicotinic acid hydrazide

Ethyl isothiocyanate

4-ethyl-1-(pyridine-3-ylcarbonyl)thiosemicarbazide

Downstream raw materials:

C₁₉H₂₁N₅OS

2-((4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(p-tolyl)acetamide

V⁽⁴⁹³⁾U₀₄₄₂

018FU

Refernces

• 1、 Romaine, Ian M.,Taylor, Robert W.,Saidu, Samsudeen P.,Kim, Kwangho,Sulikowski, Gary A.,Zwiebel, Laurence J.,Waterson, Alex G.. "Narrow SAR in odorant sensing Orco receptor agonists". . p. 2613 - 2616. Retrieved 2015/02/19.
• 2、 Dobosz, Maria,Pitucha, Monika,Wujec, Monika. "The reactions of cyclization of thiosemicarbazide derivatives to 1,2,4-triazole or 1,3,4-thiadiazole system". . p. 31 - 38. Retrieved 2007/10/03.