2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid
TL;DR: 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid (CAS 478253-63-3) is a chemical compound with molecular formula C17H14N4O3S and molecular weight 354.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(E)-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Also Known As: 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid, (E)-2-(((3-mercapto-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid, 2-((E)-{[3-(4-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]imino}methyl)benzoic acid, 2-[[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid, 2-[(E)-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
| Molecular Formula | C17H14N4O3S |
|---|---|
| Molecular Weight | 354.08 g/mol |
| LogP | 3.19669 |
| Topological Polar Surface Area | 92.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 354.07867 |
| Heavy Atoms | 25 |
| Complexity | 989.6276 |
Chemical Identifiers
| CAS Number | 478253-63-3 |
|---|---|
| SMILES | COC1=CC=C(C=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3C(=O)O |
Product Overview
2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid (CAS 478253-63-3), with molecular formula C17H14N4O3S and molecular weight 354.08 g/mol. IUPAC: 2-[(E)-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
Chemical Property Profile of 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid
Property Insights of 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid
The XLogP value of 3.19669 indicates that 2-(((3-(4-Methoxyphenyl)-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 92.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid. Following Lipinski's Rule of Five, 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid has 2 hydrogen bond donor(s) and 5 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-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
The CAS number of 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is 478253-63-3.
What is the molecular formula of 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
The molecular formula of 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is C17H14N4O3S.
What is the molecular weight of 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
The molecular weight of 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid is 354.08 g/mol.
Where can I buy 2-(((3-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
You can request a quote for 2-(((3-(4-Methoxyphenyl)-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-(4-Methoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-(((3-(4-Methoxyphenyl)-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.