ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
TL;DR: ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 879451-39-5) is a chemical compound with molecular formula C23H23N7O4S and molecular weight 493.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, ethyl 4-(2-{4-amino-5-[3-(4-methoxyphenyl)pyrazol-5-yl]-1,2,4-triazol-3-ylthio }acetylamino)benzoate, ethyl 4-[[2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate, ethyl 4-{[({4-amino-5-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
| Molecular Formula | C23H23N7O4S |
|---|---|
| Molecular Weight | 493.15 g/mol |
| LogP | 2.9651 |
| Topological Polar Surface Area | 150.04 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 493.15323 |
| Heavy Atoms | 35 |
| Complexity | 1316.6556 |
Chemical Identifiers
| CAS Number | 879451-39-5 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC(=NN3)C4=CC=C(C=C4)OC |
Product Overview
ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 879451-39-5), with molecular formula C23H23N7O4S and molecular weight 493.15 g/mol. IUPAC: ethyl 4-[[2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
Property Insights of ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
The XLogP value of 2.9651 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate. The TPSA of 150.04 Ų indicates high polarity, suggesting ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate has 3 hydrogen bond donor(s) and 9 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 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The CAS number of ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 879451-39-5.
What is the molecular formula of ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular formula of ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is C23H23N7O4S.
What is the molecular weight of ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
The molecular weight of ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 493.15 g/mol.
Where can I buy ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
You can request a quote for ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-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 ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-(2-((4-amino-5-(3-(4-methoxyphenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.