2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid

Base Information

Chemical Name:2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid
CAS No.:1119452-21-9
Molecular Formula:C9H7N3O2S
Molecular Weight:221.239
Hs Code.:2933990090
European Community (EC) Number:846-567-5
ChEMBL ID:CHEMBL1935507
DSSTox Substance ID:DTXSID70604953
Wikidata:Q82503041
Mol file:1119452-21-9.mol

Synonyms:1119452-21-9;2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid;2-(5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)-BENZOIC ACID;2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzoic acid;2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid;CHEMBL1935507;SCHEMBL11588635;DTXSID70604953;2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)benzoic acid;MFCD12027006;STK503550;AKOS005171512;LS-02123;DB-375563;CS-0217082;G23333;EN300-6739515;Z2786071207;2-(2,5-Dihydro-5-thioxo-1H-1,2,4-triazol-3-yl)benzoic acid;2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoicacid;2-(5-Sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid

Suppliers and Price of 2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
2-(5-Thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoicAcid
500mg
$ 265.00

Matrix Scientific
2-(5-Thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-benzoic acid
500mg
$ 189.00

Crysdot
2-(5-Thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoicacid 95+%
5g
$ 594.00

ChemBridge Corporation
2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoicacid 95%
1 g
$ 185.00

American Custom Chemicals Corporation
2-(5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)-BENZOIC ACID 95.00%
5G
$ 1328.25

American Custom Chemicals Corporation
2-(5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)-BENZOIC ACID 95.00%
1G
$ 750.75

American Custom Chemicals Corporation
2-(5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)-BENZOIC ACID 95.00%
0.5G
$ 682.00

AK Scientific
2-(5-Thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-benzoicacid
500mg
$ 305.00

Total 5 raw suppliers

Chemical Property of 2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid

Chemical Property:

Boiling Point:391.2±44.0 °C(Predicted)
PKA:3.34±0.36(Predicted)
PSA：117.67000
Density:1.60±0.1 g/cm3(Predicted)
LogP:1.45860
XLogP3:1
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:221.02589765
Heavy Atom Count:15
Complexity:329

Purity/Quality:

98%min ^*data from raw suppliers

2-(5-Thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoicAcid ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC=C(C(=C1)C2=NC(=S)NN2)C(=O)O

Technology Process of 2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid

There total 2 articles about 2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid 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: 76.0%

: 112273-79-7
2-{[2-(aminocarbothioyl)hydrazino]carbonyl}benzoic acid

: 1119452-21-9
2-(5-mercapto-4H-1,2,4-triazol-3-yl)benzoic acid

Guidance literature:: With sodium hydroxide; In water; for 2h; Reflux;
DOI:10.1016/j.bmcl.2011.10.116

Reference yield:

: 85-44-9
phthalic anhydride

: 1119452-21-9
2-(5-mercapto-4H-1,2,4-triazol-3-yl)benzoic acid

Guidance literature:: Multi-step reaction with 2 steps

1: acetonitrile / 2 h / Reflux

2: sodium hydroxide / water / 2 h / Reflux

With sodium hydroxide; In water; acetonitrile;
DOI:10.1016/j.bmcl.2011.10.116

Reference yield: 93.0%

: 1119452-21-9
2-(5-mercapto-4H-1,2,4-triazol-3-yl)benzoic acid

: 2564-05-8
2-chloro-N-(3-chlorophenyl)acetamide

: 2-(5-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)benzoic acid

Guidance literature:: 2-(5-mercapto-4H-1,2,4-triazol-3-yl)benzoic acid; With potassium carbonate; In acetone; for 0.0833333h;

2-chloro-N-(3-chlorophenyl)acetamide; In acetone; for 6h; Reflux;
DOI:10.1021/ml500534c