5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid
TL;DR: 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid (CAS 893775-06-9) is a chemical compound with molecular formula C15H9BrClN3O2S and molecular weight 408.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[3-(4-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid
Also Known As: A4134/0176302, 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid, 5-[3-(4-bromophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid, 5-[3-(4-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid, 5-[3-(4-bromophenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid
| Molecular Formula | C15H9BrClN3O2S |
|---|---|
| Molecular Weight | 408.93 g/mol |
| LogP | 4.71099 |
| Topological Polar Surface Area | 70.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 408.92874 |
| Heavy Atoms | 23 |
| Complexity | 950.101 |
Chemical Identifiers
| CAS Number | 893775-06-9 |
|---|---|
| SMILES | C1=CC(=CC=C1C2=NNC(=S)N2C3=CC(=C(C=C3)Cl)C(=O)O)Br |
Product Overview
5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid (CAS 893775-06-9), with molecular formula C15H9BrClN3O2S and molecular weight 408.93 g/mol. IUPAC: 5-[3-(4-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-chlorobenzoic acid.
Chemical Property Profile of 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid
Property Insights of 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid
The XLogP value of 4.71099 indicates that 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic 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 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid. Following Lipinski's Rule of Five, 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid has 2 hydrogen bond donor(s) and 3 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 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid?
The CAS number of 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid is 893775-06-9.
What is the molecular formula of 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid?
The molecular formula of 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid is C15H9BrClN3O2S.
What is the molecular weight of 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid?
The molecular weight of 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid is 408.93 g/mol.
Where can I buy 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid?
You can request a quote for 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 5-(3-(4-bromophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)-2-chlorobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.