2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid
TL;DR: 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid (CAS 893773-64-3) is a chemical compound with molecular formula C13H8ClN3O2S2 and molecular weight 336.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-5-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzoic acid
Also Known As: A4133/0176248, 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid, 2-chloro-5-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzoic acid, 2-chloro-5-[3-(thiophen-2-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid, 2-CHLORO-5-[3-SULFANYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOL-4-YL]BENZOIC ACID
| Molecular Formula | C13H8ClN3O2S2 |
|---|---|
| Molecular Weight | 336.97 g/mol |
| LogP | 4.00999 |
| Topological Polar Surface Area | 70.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 336.97464 |
| Heavy Atoms | 21 |
| Complexity | 867.9263 |
Chemical Identifiers
| CAS Number | 893773-64-3 |
|---|---|
| SMILES | C1=CSC(=C1)C2=NNC(=S)N2C3=CC(=C(C=C3)Cl)C(=O)O |
Product Overview
2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid (CAS 893773-64-3), with molecular formula C13H8ClN3O2S2 and molecular weight 336.97 g/mol. IUPAC: 2-chloro-5-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzoic acid.
Chemical Property Profile of 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid
Property Insights of 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid
The XLogP value of 4.00999 indicates that 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.91 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid. Following Lipinski's Rule of Five, 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid?
The CAS number of 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid is 893773-64-3.
What is the molecular formula of 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid?
The molecular formula of 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid is C13H8ClN3O2S2.
What is the molecular weight of 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid?
The molecular weight of 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid is 336.97 g/mol.
Where can I buy 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid?
You can request a quote for 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-chloro-5-(3-mercapto-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.