ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
TL;DR: ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate (CAS 896596-06-8) is a chemical compound with molecular formula C18H21ClN4O4S and molecular weight 424.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
Also Known As: ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate, ethyl 2-(2-{[5-(4-chlorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)acetate, ethyl 2-(2-{5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-ylthio}a cetylamino)acetate, ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate, ethyl N-[({5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]glycinate
| Molecular Formula | C18H21ClN4O4S |
|---|---|
| Molecular Weight | 424.10 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 12 |
| Exact Mass | 424.0972 |
| Heavy Atoms | 28 |
| Complexity | 520.0 |
Chemical Identifiers
| CAS Number | 896596-06-8 |
|---|---|
| SMILES | CCOC(=O)CNC(=O)CSC1=NN=C(N1CC=C)COC2=CC=C(C=C2)Cl |
| InChIKey | WGPBULALSGYWRC-UHFFFAOYSA-N |
Product Overview
ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate (CAS 896596-06-8), with molecular formula C18H21ClN4O4S and molecular weight 424.10 g/mol. IUPAC: ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.
Chemical Property Profile of ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
Property Insights of ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate. Following Lipinski's Rule of Five, ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate has 1 hydrogen bond donor(s) and 7 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 ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate?
The CAS number of ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate is 896596-06-8.
What is the molecular formula of ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate?
The molecular formula of ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate is C18H21ClN4O4S.
What is the molecular weight of ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate?
The molecular weight of ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate is 424.10 g/mol.
Where can I buy ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate?
You can request a quote for ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.