![propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate structure](/static/products/6944/694487-14-4.webp)
propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
TL;DR: propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate (CAS 694487-14-4) is a chemical compound with molecular formula C25H30N4O4S and molecular weight 482.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate, isopropyl 3-(2-((5-((2,6-dimethylphenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, propan-2-yl 3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C25H30N4O4S |
|---|---|
| Molecular Weight | 482.20 g/mol |
| LogP | 4.78984 |
| Topological Polar Surface Area | 95.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Exact Mass | 482.1988 |
| Heavy Atoms | 34 |
| Complexity | 1139.3175 |
Chemical Identifiers
| CAS Number | 694487-14-4 |
|---|---|
| SMILES | CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(=O)OC(C)C)COC3=C(C=CC=C3C)C |
Product Overview
propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate (CAS 694487-14-4), with molecular formula C25H30N4O4S and molecular weight 482.20 g/mol. IUPAC: propan-2-yl 3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
Property Insights of propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
The XLogP value of 4.78984 indicates that propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-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 95.34 Ų falls within the moderate polarity range, balancing permeability and solubility for propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate. Following Lipinski's Rule of Five, propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate has 1 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 propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
The CAS number of propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate is 694487-14-4.
What is the molecular formula of propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
The molecular formula of propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate is C25H30N4O4S.
What is the molecular weight of propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
The molecular weight of propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate is 482.20 g/mol.
Where can I buy propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
You can request a quote for propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-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 propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for propan-2-yl 3-{[({5-[(2,6-dimethylphenoxy)methyl]-4-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.