![methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate structure](/static/products/6132/613227-72-8.webp)
methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
TL;DR: methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate (CAS 613227-72-8) is a chemical compound with molecular formula C22H25N3O3S and molecular weight 411.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate, methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate, methyl 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate, methyl 2-{5-[4-(tert-butyl)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-ylthio} acetate, methyl 2-((5-(4-(tert-butyl)phenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
| Molecular Formula | C22H25N3O3S |
|---|---|
| Molecular Weight | 411.16 g/mol |
| LogP | 4.5055 |
| Topological Polar Surface Area | 66.24 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 411.16165 |
| Heavy Atoms | 29 |
| Complexity | 974.0322 |
Chemical Identifiers
| CAS Number | 613227-72-8 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)OC |
Product Overview
methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate (CAS 613227-72-8), with molecular formula C22H25N3O3S and molecular weight 411.16 g/mol. IUPAC: methyl 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
Property Insights of methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
The XLogP value of 4.5055 indicates that methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.24 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate. Following Lipinski's Rule of Five, methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate has 0 hydrogen bond donor(s) and 6 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 {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate?
The CAS number of methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate is 613227-72-8.
What is the molecular formula of methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate?
The molecular formula of methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate is C22H25N3O3S.
What is the molecular weight of methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate?
The molecular weight of methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate is 411.16 g/mol.
Where can I buy methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate?
You can request a quote for methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate?
Yes, KEHONG BIO provides custom synthesis services for methyl {[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.