2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid
TL;DR: 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid (CAS 478255-41-3) is a chemical compound with molecular formula C16H11ClN4O2S and molecular weight 358.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(E)-[3-(3-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Also Known As: 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid, 2-(((3-(3-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID, 2-{(1E)-2-[5-(3-chlorophenyl)-3-sulfanyl(1,2,4-triazol-4-yl)]-2-azavinyl}benzo ic acid, 2-[(E)-[3-(3-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
| Molecular Formula | C16H11ClN4O2S |
|---|---|
| Molecular Weight | 358.03 g/mol |
| LogP | 3.84149 |
| Topological Polar Surface Area | 83.27 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 358.0291 |
| Heavy Atoms | 24 |
| Complexity | 993.49255 |
Chemical Identifiers
| CAS Number | 478255-41-3 |
|---|---|
| SMILES | C1=CC=C(C(=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)C(=O)O |
Product Overview
2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid (CAS 478255-41-3), with molecular formula C16H11ClN4O2S and molecular weight 358.03 g/mol. IUPAC: 2-[(E)-[3-(3-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
Chemical Property Profile of 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid
Property Insights of 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid
The XLogP value of 3.84149 indicates that 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.27 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid. Following Lipinski's Rule of Five, 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)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-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
The CAS number of 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is 478255-41-3.
What is the molecular formula of 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
The molecular formula of 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is C16H11ClN4O2S.
What is the molecular weight of 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
The molecular weight of 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is 358.03 g/mol.
Where can I buy 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
You can request a quote for 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)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-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-(((3-(3-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.