![2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone structure](/static/products/3857/385787-71-3.webp)
2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone
TL;DR: 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone (CAS 385787-71-3) is a chemical compound with molecular formula C20H16ClN3O3S and molecular weight 413.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
Also Known As: 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone, 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-chlorophenyl)ethanone, 2-(5-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio)) -1-(4-chlorophenyl)ethan-1-one, 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone, 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chlorophenyl)ethanone
| Molecular Formula | C20H16ClN3O3S |
|---|---|
| Molecular Weight | 413.06 g/mol |
| LogP | 4.4882 |
| Topological Polar Surface Area | 66.24 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 413.0601 |
| Heavy Atoms | 28 |
| Complexity | 1033.6752 |
Chemical Identifiers
| CAS Number | 385787-71-3 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Cl)C3=CC4=C(C=C3)OCO4 |
Product Overview
2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone (CAS 385787-71-3), with molecular formula C20H16ClN3O3S and molecular weight 413.06 g/mol. IUPAC: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
Chemical Property Profile of 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone
Property Insights of 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone
The XLogP value of 4.4882 indicates that 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone 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 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone. Following Lipinski's Rule of Five, 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone 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 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone?
The CAS number of 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone is 385787-71-3.
What is the molecular formula of 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone?
The molecular formula of 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone is C20H16ClN3O3S.
What is the molecular weight of 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone?
The molecular weight of 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone is 413.06 g/mol.
Where can I buy 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone?
You can request a quote for 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-chloro-phenyl)-ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.