![methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate structure](/static/products/7019/701946-59-0.webp)
methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
TL;DR: methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate (CAS 701946-59-0) is a chemical compound with molecular formula C22H23N5O4S and molecular weight 453.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate, methyl 2-(2-((4-ethyl-5-(2-oxo-2-(phenylamino)ethyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 2-[({[5-(2-anilino-2-oxoethyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate, methyl 2-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C22H23N5O4S |
|---|---|
| Molecular Weight | 453.15 g/mol |
| LogP | 2.9966 |
| Topological Polar Surface Area | 115.21 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 453.14706 |
| Heavy Atoms | 32 |
| Complexity | 1100.7104 |
Chemical Identifiers
| CAS Number | 701946-59-0 |
|---|---|
| SMILES | CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(=O)OC)CC(=O)NC3=CC=CC=C3 |
Product Overview
methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate (CAS 701946-59-0), with molecular formula C22H23N5O4S and molecular weight 453.15 g/mol. IUPAC: methyl 2-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
Property Insights of methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
The XLogP value of 2.9966 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate. The TPSA of 115.21 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate. Following Lipinski's Rule of Five, methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate has 2 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 methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
The CAS number of methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate is 701946-59-0.
What is the molecular formula of methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
The molecular formula of methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate is C22H23N5O4S.
What is the molecular weight of methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
The molecular weight of methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate is 453.15 g/mol.
Where can I buy methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
You can request a quote for methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-{[({4-ethyl-5-[2-oxo-2-(phenylamino)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.