![ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate structure](/static/products/7012/701290-98-4.webp)
ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
TL;DR: ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 701290-98-4) is a chemical compound with molecular formula C27H24FN5O4S and molecular weight 533.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, ethyl 3-(2-((5-((2-fluorobenzamido)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, ethyl 3-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C27H24FN5O4S |
|---|---|
| Molecular Weight | 533.15 g/mol |
| LogP | 4.2439 |
| Topological Polar Surface Area | 115.21 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Exact Mass | 533.1533 |
| Heavy Atoms | 38 |
| Complexity | 1444.4258 |
Chemical Identifiers
| CAS Number | 701290-98-4 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CNC(=O)C4=CC=CC=C4F |
Product Overview
ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 701290-98-4), with molecular formula C27H24FN5O4S and molecular weight 533.15 g/mol. IUPAC: ethyl 3-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
Property Insights of ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
The XLogP value of 4.2439 indicates that ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.21 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate. Following Lipinski's Rule of Five, ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate has 2 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 ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The CAS number of ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 701290-98-4.
What is the molecular formula of ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular formula of ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is C27H24FN5O4S.
What is the molecular weight of ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular weight of ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 533.15 g/mol.
Where can I buy ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
You can request a quote for ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-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 ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 3-[({[5-({[(2-fluorophenyl)carbonyl]amino}methyl)-4-phenyl-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.