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

Base Information

• Chemical Name: 5-(4-Pyridyl)-1H-1,2,4-triazole-3-thiol
• CAS No.: 1477-24-3
• Molecular Formula: C7H6 N4 S
• Molecular Weight: 178.217
• Hs Code.: 2933990090
• European Community (EC) Number: 628-144-5,675-361-6
• NSC Number: 151062
• DSSTox Substance ID: DTXSID60163781
• Nikkaji Number: J54.924J
• ChEMBL ID: CHEMBL2064051
• Mol file: 1477-24-3.mol

Synonyms:5-(4-Pyridyl)-1H-1,2,4-triazole-3-thiol;1477-24-3;14910-06-6;5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol;5-Pyridin-4-yl-4H-[1,2,4]triazole-3-thiol;5-(Pyridin-4-yl)-1h-1,2,4-triazole-3-thiol;5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione;5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol;1H-1,2,4-Triazole-3-thiol, 5-(4-pyridyl)-;NSC 151062;5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione;MFCD01038798;NSC151062;3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione;Pyridine, 4-(3-mercapto-1H-1,2,4-triazol-5-yl)-;3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(4-pyridinyl)-;NSC11558;Triazole-3-thione der.;SCHEMBL912607;CHEMBL2064051;DTXSID60163781;BBL011792;MFCD00468122;STK727262;STK877363;AKOS000267508;AKOS002162701;AKOS023363090;AKOS023363092;FS-1822;NSC-151062;LS-156143;CS-0307879;FT-0684245;EN300-09645;1H-1,4-Triazole-3-thiol, 5-(4-pyridyl)-;5-(4-pyridinyl)-1H-1,2,4-triazole-3-thiol;5-pyridin-4-yl-1H-[1,2,4]triazole-3-thiol;5-(pyridin-4-yl)-2H-1,2,4-triazole-3-thiol;5-(pyridine-4-yl)-2h-1,2,4-triazole-3-thione;AE-562/12222891;SR-01000492882;5-(pyridin-4-yl)-4H-[1,2,4]TRIAZOLE-3-thiol;J-008402;J-008552;SR-01000492882-1;5-(4-Pyridyl)-1H-1,2,4-triazole-3-thiol, 98%;Z56989603;5-(4-pyridyl)-1,2-dihydro-1,2,4-triazole-3-thione;F1553-0111;3-(4-pyridyl)-4,5-dihydro-1h-1,2,4-triazole-5-thione;5-Pyridin-4-yl-1,2-dihydro-3H-1,2,4-triazole-3-thione;5-Pyridin-4-yl-4H-[1,2,4]triazole-3-thiol, AldrichCPR;3H-1,4-Triazole-3-thione, 1,2-dihydro-5-(4-pyridinyl)-;5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

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

Chemical Property:

• Vapor Pressure: 0.00143mmHg at 25°C
• Melting Point: 321-322℃ (dec.)
• Boiling Point: 296.5°Cat760mmHg
• PKA: 7.58±0.20(Predicted)
• Flash Point: 133.1°C
• PSA: 89.45000
• Density: 1.54g/cm³
• LogP: 1.52930
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 178.03131738
• Heavy Atom Count: 12
• Complexity: 219

Purity/Quality:

99%, ^*data from raw suppliers

5-Pyridin-4-yl-4H-[1,2,4]triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC=C1C2=NC(=S)NN2

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

There total 28 articles about 5-(4-Pyridyl)-1H-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: 93.6%

isoniazid (54-85-3,7640-37-1) + thiourea (17356-08-0) → 3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione (1477-24-3,14910-06-6)

Guidance literature:

isoniazid; thiourea; at 170 ℃;

With sodium hydroxide;

DOI:10.1134/S1070363219090299

Reference yield: 85.0%

N'-[1-Amino-1-pyridin-4-yl-meth-(Z)-ylidene]-hydrazinecarbodithioic acid methyl ester → 3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione (1477-24-3,14910-06-6)

Guidance literature:

With potassium hydroxide; In methanol; for 4h; Heating;

DOI:10.1080/10426500500270065

Reference yield: 82.0%

isoniazid (54-85-3,7640-37-1) + ammonium thiocyanate (1147550-11-5) → 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol (1477-24-3)

Guidance literature:

isoniazid; ammonium thiocyanate; at 170 ℃; for 1h;

With sodium hydroxide; In water; for 1.5h; Reflux;

DOI:10.1021/acs.jmedchem.7b00443

upstream raw materials:

tetralin

2-(pyridin-4-ylcarbonyl)hydrazinecarbothioamide

ethanol

sodium ethanolate

Downstream raw materials:

4-(5-methylsulfanyl-1H-[1,2,4]triazol-3-yl)-pyridine

3-(pyridin-4-yl)-1H-1,2,4-triazole

1-Cyclohexylamino-3-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-propan-2-ol

N-(2,6-Dichloro-phenyl)-2-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide

Refernces

• 1、 Toma, Alexandra,Mogo?an, Cristina,Vlase, Laurian,Leonte, Denisa,Zaharia, Valentin. "Heterocycles 39. Synthesis, characterization and evaluation of the anti-inflammatory activity of thiazolo[3,2-b][1,2,4]triazole derivatives bearing pyridin-3/4-yl moiety". . p. 2602 - 2613. Retrieved 2017.
• 2、 Abdel-Rahman, Hamdy M.,Ali, Ahmed M.,El-Wahab, Hend A. A. Abd,Qayed, Wesam S.. "Synthesis, biological evaluation, and molecular modeling studies of acetophenones-tethered 1,2,4-triazoles and their oximes as epidermal growth factor receptor inhibitors". . . Retrieved 2021/11/27.