![2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone structure](/static/products/4888/488823-98-9.webp)
2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
TL;DR: 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone (CAS 488823-98-9) is a chemical compound with molecular formula C20H17N3O3S and molecular weight 379.10 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-phenylethanone
Also Known As: 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone, 2-((4-allyl-5-(benzo[d][1,3]dioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone, 2-(5-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio)) -1-phenylethan-1-one, 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone, 2-{[5-(1,3-benzodioxol-5-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
| Molecular Formula | C20H17N3O3S |
|---|---|
| Molecular Weight | 379.10 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 91.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 379.09906 |
| Heavy Atoms | 27 |
| Complexity | 529.0 |
Chemical Identifiers
| CAS Number | 488823-98-9 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC(=O)C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4 |
| InChIKey | IGGMMXQRIWVOQA-UHFFFAOYSA-N |
Product Overview
2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone (CAS 488823-98-9), with molecular formula C20H17N3O3S and molecular weight 379.10 g/mol. IUPAC: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
Chemical Property Profile of 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
Property Insights of 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
The XLogP value of 3.9 indicates that 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone. Following Lipinski's Rule of Five, 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone 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-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone?
The CAS number of 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone is 488823-98-9.
What is the molecular formula of 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone?
The molecular formula of 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone is C20H17N3O3S.
What is the molecular weight of 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone?
The molecular weight of 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone is 379.10 g/mol.
Where can I buy 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone?
You can request a quote for 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone 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-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-{[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.