ethyl 4-(2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
TL;DR: ethyl 4-(2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 879475-86-2) is a chemical compound with molecular formula C22H21N7O3S and molecular weight 463.14 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-phenyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: ethyl 4-(2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, ethyl 4-[({[4-amino-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, ethyl 4-[[2-[[4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate, ethyl 4-{2-[4-amino-5-(3-phenylpyrazol-5-yl)-1,2,4-triazol-3-ylthio]acetylamin o}benzoate
| Molecular Formula | C22H21N7O3S |
|---|---|
| Molecular Weight | 463.14 g/mol |
| LogP | 2.9565 |
| Topological Polar Surface Area | 140.81 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 463.14267 |
| Heavy Atoms | 33 |
| Complexity | 1252.7523 |
Chemical Identifiers
| CAS Number | 879475-86-2 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC(=NN3)C4=CC=CC=C4 |
Product Overview
ethyl 4-(2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate (CAS 879475-86-2), with molecular formula C22H21N7O3S and molecular weight 463.14 g/mol. IUPAC: ethyl 4-[[2-[[4-amino-5-(3-phenyl-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-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
Property Insights of ethyl 4-(2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
The XLogP value of 2.9565 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 4-(2-((4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate. The TPSA of 140.81 Ų indicates high polarity, suggesting ethyl 4-(2-((4-amino-5-(3-phenyl-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-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate has 3 hydrogen bond donor(s) and 8 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-phenyl-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-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 879475-86-2.
What is the molecular formula of ethyl 4-(2-((4-amino-5-(3-phenyl-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-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is C22H21N7O3S.
What is the molecular weight of ethyl 4-(2-((4-amino-5-(3-phenyl-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-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate is 463.14 g/mol.
Where can I buy ethyl 4-(2-((4-amino-5-(3-phenyl-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-phenyl-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-phenyl-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-phenyl-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.