2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid
TL;DR: 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid (CAS 893773-84-7) is a chemical compound with molecular formula C17H14ClN3O3S and molecular weight 375.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
Also Known As: A4133/0176253, 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid, 2-chloro-5-[3-(4-methoxybenzyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid, 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
| Molecular Formula | C17H14ClN3O3S |
|---|---|
| Molecular Weight | 375.04 g/mol |
| LogP | 3.88089 |
| Topological Polar Surface Area | 80.14 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 375.04443 |
| Heavy Atoms | 25 |
| Complexity | 979.5483 |
Chemical Identifiers
| CAS Number | 893773-84-7 |
|---|---|
| SMILES | COC1=CC=C(C=C1)CC2=NNC(=S)N2C3=CC(=C(C=C3)Cl)C(=O)O |
Product Overview
2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid (CAS 893773-84-7), with molecular formula C17H14ClN3O3S and molecular weight 375.04 g/mol. IUPAC: 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.
Chemical Property Profile of 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid
Property Insights of 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid
The XLogP value of 3.88089 indicates that 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-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 80.14 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid. Following Lipinski's Rule of Five, 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-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-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid?
The CAS number of 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid is 893773-84-7.
What is the molecular formula of 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid?
The molecular formula of 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid is C17H14ClN3O3S.
What is the molecular weight of 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid?
The molecular weight of 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid is 375.04 g/mol.
Where can I buy 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid?
You can request a quote for 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-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-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-chloro-5-(3-mercapto-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.