methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
TL;DR: methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 848923-23-9) is a chemical compound with molecular formula C26H23ClN4O4S and molecular weight 522.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 4-(2-{[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate, methyl 4-[({[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 4-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate, methyl 4-{2-[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-ylthio]acet ylamino}benzoate
| Molecular Formula | C26H23ClN4O4S |
|---|---|
| Molecular Weight | 522.11 g/mol |
| LogP | 5.5038 |
| Topological Polar Surface Area | 95.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 522.11285 |
| Heavy Atoms | 36 |
| Complexity | 1340.1342 |
Chemical Identifiers
| CAS Number | 848923-23-9 |
|---|---|
| SMILES | CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)C(=O)OC)C4=CC=C(C=C4)Cl |
Product Overview
methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 848923-23-9), with molecular formula C26H23ClN4O4S and molecular weight 522.11 g/mol. IUPAC: methyl 4-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
Property Insights of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
The XLogP value of 5.5038 indicates that methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.34 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate. Following Lipinski's Rule of Five, methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The CAS number of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 848923-23-9.
What is the molecular formula of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular formula of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is C26H23ClN4O4S.
What is the molecular weight of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular weight of methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 522.11 g/mol.
Where can I buy methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
You can request a quote for methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-(2-((5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.