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

Base Information

• Chemical Name: 5-(3-Pyridyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 32362-88-2
• Molecular Formula: C7H6N4S
• Molecular Weight: 178.217
• Hs Code.: 2933990090
• European Community (EC) Number: 625-823-8
• NSC Number: 625812
• Nikkaji Number: J1.650.335E
• ChEMBL ID: CHEMBL1968993
• Mol file: 32362-88-2.mol

Synonyms:32362-88-2;5-(3-Pyridyl)-4H-1,2,4-triazole-3-thiol;5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol;1,2-Dihydro-5-(3-pyridinyl)-3H-1,2,4-triazole-3-thione;5-pyridin-3-yl-1,2-dihydro-1,2,4-triazole-3-thione;5-(pyridin-3-yl)-1H-1,2,4-triazole-3-thiol;5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol;MFCD00207933;3-(Pyridin-3-yl)-1H-1,2,4-triazole-5(4H)-thione;3-Methyladipicacid;NSC625812;3-(3-pyridyl)-1H-1,2,4-triazole-5-thiol;5-pyridin-3-yl-4H-1,2,4-triazol-3-yl hydrosulfide;SCHEMBL1233176;SCHEMBL8008602;CHEMBL1968993;GAYWCADKXYCKCG-UHFFFAOYSA-N;3-pyridyl-1,2,4-triazole-5-thiol;CCG-48586;STK803296;STK877680;AKOS000267022;AKOS000295723;AKOS000593509;AKOS023363091;NSC-625812;NCI60_008097;3-Mercapto-5(3-pyridyl)-1,2,4-triazole;3-Mercapto-5-(3-pyridyl)-1,2,4-triazole;FT-0606408;5-pyridin-3-yl-1H-1,2,4-triazole-3-thiol;EN300-52045;5-(3-pyridinyl)-4H-1,2,4-triazole-3-thiol;5-pyridin-3-yl-2H-[1,2,4]triazole-3-thiol;4H-1,2,4-Triazole-3-thiol, 5-(3-pyridinyl)-;AF-615/25002792;5-(pyridin-3-yl)-1H-[1,2,4]TRIAZOLE-3-thiol;J-018716;SR-01000638118-1;5-(3-Pyridyl)-4H-1,2,4-triazole-3-thiol, 97%;3-(3-PYRIDINYL)-1H-1,2,4-TRIAZOLE-5-THIOL;3-(3-pyridyl)-1,4-dihydro-1,2,4-triazole-5-thione;5-(Pyridin-3-yl)-1H-1,2,4-triazole-3(2H)-thione;Z1245635833;5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

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

Chemical Property:

• Vapor Pressure: 0.00143mmHg at 25°C
• Melting Point: 296-302 °C
• Refractive Index: 1.795
• Boiling Point: 296.5 °C at 760 mmHg
• PKA: 7.75±0.20(Predicted)
• Flash Point: 133.1 °C
• PSA: 89.45000
• Density: 1.54 g/cm³
• LogP: 1.52930
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 178.03131738
• Heavy Atom Count: 12
• Complexity: 225

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-(3-Pyridyl)-4H-1,2,4-triazole-3-thiol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-37/38-41
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CN=C1)C2=NC(=S)NN2

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

There total 23 articles about 5-(3-Pyridyl)-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: 85.0%

methyl 2-[amino(pyridin-3-yl)methylidene]hydrazinecarbodithioate → 5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (32362-88-2)

Guidance literature:

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

DOI:10.1080/10426500500270065

Reference yield: 74.0%

nicotinoyl thiosemicarbazide (14397-23-0) → 3-(β-pyridinyl)-5-mercapto-1,2,4-triazole (32362-88-2)

Guidance literature:

With sodium hydroxide; for 0.05h; microwave irradiation;

DOI:10.1081/SCC-100105335

Reference yield: 72.0%

3-[4-benzyl-5-(phenylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridine (440638-11-9) → 3-(β-pyridinyl)-5-mercapto-1,2,4-triazole (32362-88-2)

Guidance literature:

With aluminum (III) chloride; In toluene; at 60 ℃; for 4h;

DOI:10.1016/j.tetlet.2013.06.067

upstream raw materials:

Nicotinic acid hydrazide

nicotinoyl thiosemicarbazide

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

nicotinic acid

Downstream raw materials:

C₁₄H₁₁FN₄S

Refernces

• 1、 Ahirwar,Ahirwar,Lanjhiyana,Jha,Dewangan,Badwaik. "Synthesis, Characterization, Molecular Modeling, and Biological Evaluation of 1,2,4-Triazole-pyridine Hybrids as Potential Antimicrobial Agents". . p. 2598 - 2609. Retrieved 2018.
• 2、 Tyagi, Prateek,Tyagi, Monika,Agrawal, Swati,Chandra, Sulekh,Ojha, Himanshu,Pathak, Mallika. "Synthesis, characterization of 1,2,4-triazole Schiff base derived 3d-metal complexes: Induces cytotoxicity in HepG2, MCF-7 cell line, BSA binding fluorescence and DFT study". . p. 246 - 257. Retrieved 2016/08/23.