4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 36209-51-5
• Molecular Formula: C7H7 N5 S
• Molecular Weight: 193.232
• Hs Code.: 2933990090
• European Community (EC) Number: 623-002-9
• DSSTox Substance ID: DTXSID80352135
• Nikkaji Number: J1.174.071E
• Wikidata: Q82129128
• ChEMBL ID: CHEMBL571510
• Mol file: 36209-51-5.mol

Synonyms:4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

Chemical Property of 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 9.55E-05mmHg at 25°C
• Melting Point: 250-254 °C(lit.)
• Refractive Index: 1.829
• Boiling Point: 338.9°C at 760 mmHg
• PKA: 7.49±0.20(Predicted)
• Flash Point: 158.7°C
• PSA: 108.42000
• Density: 1.62g/cm³
• LogP: 0.92380
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 193.04221642
• Heavy Atom Count: 13
• Complexity: 245

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CN=CC=C1C2=NNC(=S)N2N

Technology Process of 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

There total 23 articles about 4-amino-5-(pyridin-4-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: 96.0%

pyridine-4-carboxylic acid (55-22-1) + Thiocarbohydrazide (2231-57-4) → 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol (36209-51-5)

Guidance literature:

Heating;

DOI:10.1080/10426500802470769

Reference yield: 80.0%

carbon disulfide (75-15-0,12122-00-8) + isoniazid (54-85-3,7640-37-1) → 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol (36209-51-5)

Guidance literature:

isoniazid; With potassium hydroxide; In methanol; at 0 - 5 ℃;

carbon disulfide; In methanol; at 0 - 20 ℃;

With hydrazine hydrate; In water; Reflux;

DOI:10.1016/j.ejmech.2014.08.047

Reference yield: 80.0%

potassium 4-pyridinyldithiocarbazate (61019-32-7) → 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol (36209-51-5)

Guidance literature:

With hydrazine hydrate; at 140 - 160 ℃; for 6h;

upstream raw materials:

potassium 4-pyridinyldithiocarbazate

5-(4-pyridinyl)-1,3,4-oxadiazole-2-thiol

carbon disulfide

isoniazid

Downstream raw materials:

4-[phenylmethylidene]amino-3-(4-pyridyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

4-[4-methoxyphenylmethylidene]amino-3-(4-pyridyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

N-phenyl-N'-(3-pyridin-4-yl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)thiourea

N-(4-chlorophenyl)-N'-(3-pyridin-4-yl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)thiourea