![methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate structure](/static/products/7012/701287-53-8.webp)
methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
TL;DR: methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 701287-53-8) is a chemical compound with molecular formula C22H22BrN5O4S and molecular weight 531.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[[2-[[5-[1-[(2-bromobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 3-(2-((5-(1-(2-bromobenzamido)ethyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 3-[[2-[[5-[1-[(2-bromobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C22H22BrN5O4S |
|---|---|
| Molecular Weight | 531.06 g/mol |
| LogP | 3.586 |
| Topological Polar Surface Area | 115.21 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 531.0576 |
| Heavy Atoms | 33 |
| Complexity | 1183.0978 |
Chemical Identifiers
| CAS Number | 701287-53-8 |
|---|---|
| SMILES | CC(C1=NN=C(N1C)SCC(=O)NC2=CC=CC(=C2)C(=O)OC)NC(=O)C3=CC=CC=C3Br |
Product Overview
methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 701287-53-8), with molecular formula C22H22BrN5O4S and molecular weight 531.06 g/mol. IUPAC: methyl 3-[[2-[[5-[1-[(2-bromobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
Property Insights of methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
The XLogP value of 3.586 indicates that methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-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 methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate. Following Lipinski's Rule of Five, methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-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 methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The CAS number of methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 701287-53-8.
What is the molecular formula of methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular formula of methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is C22H22BrN5O4S.
What is the molecular weight of methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular weight of methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 531.06 g/mol.
Where can I buy methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
You can request a quote for methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-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 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 3-[({[5-(1-{[(2-bromophenyl)carbonyl]amino}ethyl)-4-methyl-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.