![3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid structure](/static/products/713/713091-61-3.png)
3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid
TL;DR: 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid (CAS 713091-61-3) is a chemical compound with molecular formula C18H17N3O2S and molecular weight 339.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
Also Known As: 3-(((4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)benzoic acid, 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid, 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid
| Molecular Formula | C18H17N3O2S |
|---|---|
| Molecular Weight | 339.10 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 93.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 339.10416 |
| Heavy Atoms | 24 |
| Complexity | 417.0 |
Chemical Identifiers
| CAS Number | 713091-61-3 |
|---|---|
| SMILES | CCN1C(=NN=C1SCC2=CC(=CC=C2)C(=O)O)C3=CC=CC=C3 |
| InChIKey | IWQQTCLOSLKVLN-UHFFFAOYSA-N |
Product Overview
3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid (CAS 713091-61-3), with molecular formula C18H17N3O2S and molecular weight 339.10 g/mol. IUPAC: 3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
Chemical Property Profile of 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid
Property Insights of 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid
The XLogP value of 3.3 indicates that 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid. Following Lipinski's Rule of Five, 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid has 1 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 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid?
The CAS number of 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid is 713091-61-3.
What is the molecular formula of 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid?
The molecular formula of 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid is C18H17N3O2S.
What is the molecular weight of 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid?
The molecular weight of 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid is 339.10 g/mol.
Where can I buy 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid?
You can request a quote for 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]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 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.