benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate
TL;DR: benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 852144-33-3) is a chemical compound with molecular formula C21H20N4O2S and molecular weight 392.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: benzyl 2-{[4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate, F0653-0241, benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate, benzyl 2-[(4-ethyl-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl)sulfanyl]acetate, benzyl 2-[[(5Z)-4-ethyl-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
| Molecular Formula | C21H20N4O2S |
|---|---|
| Molecular Weight | 392.13 g/mol |
| LogP | 4.2818 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 392.1307 |
| Heavy Atoms | 28 |
| Complexity | 1088.195 |
Chemical Identifiers
| CAS Number | 852144-33-3 |
|---|---|
| SMILES | CCN1C(=NN=C1SCC(=O)OCC2=CC=CC=C2)C3=CNC4=CC=CC=C43 |
Product Overview
benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 852144-33-3), with molecular formula C21H20N4O2S and molecular weight 392.13 g/mol. IUPAC: benzyl 2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate
Property Insights of benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate
The XLogP value of 4.2818 indicates that benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate. Following Lipinski's Rule of Five, benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate 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 benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The CAS number of benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate is 852144-33-3.
What is the molecular formula of benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular formula of benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate is C21H20N4O2S.
What is the molecular weight of benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular weight of benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate is 392.13 g/mol.
Where can I buy benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate?
You can request a quote for benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate?
Yes, KEHONG BIO provides custom synthesis services for benzyl 2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.