![2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone structure](/static/products/713/713087-85-5.png)
2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone
TL;DR: 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone (CAS 713087-85-5) 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.
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
Also Known As: 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone, 1-(3,4-dihydroxyphenyl)-2-{5-[4-(tert-butyl)phenyl]-4-ethyl(1,2,4-triazol-3-yl thio)}ethan-1-one, 2-((5-(4-(tert-butyl)phenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(3,4-dihydroxyphenyl)ethanone, 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone, 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethan-1-one
| Molecular Formula | C22H25N3O3S |
|---|---|
| Molecular Weight | 411.16 g/mol |
| LogP | 4.6487 |
| Topological Polar Surface Area | 88.24 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 411.16165 |
| Heavy Atoms | 29 |
| Complexity | 1020.77203 |
Chemical Identifiers
| CAS Number | 713087-85-5 |
|---|---|
| SMILES | CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)O)O)C3=CC=C(C=C3)C(C)(C)C |
Product Overview
2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone (CAS 713087-85-5), with molecular formula C22H25N3O3S and molecular weight 411.16 g/mol. IUPAC: 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.
Chemical Property Profile of 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone
Property Insights of 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone
The XLogP value of 4.6487 indicates that 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.24 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone. Following Lipinski's Rule of Five, 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone has 2 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 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone?
The CAS number of 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone is 713087-85-5.
What is the molecular formula of 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone?
The molecular formula of 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone is C22H25N3O3S.
What is the molecular weight of 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone?
The molecular weight of 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone is 411.16 g/mol.
Where can I buy 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone?
You can request a quote for 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydroxyphenyl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.