![2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone structure](/static/products/4948/494825-68-2.webp)
2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone
TL;DR: 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone (CAS 494825-68-2) is a chemical compound with molecular formula C17H14N4O3S2 and molecular weight 386.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Also Known As: 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone, AS-871/40891845, 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone, 1-(3-nitrophenyl)-2-(4-prop-2-enyl-5-(2-thienyl)(1,2,4-triazol-3-ylthio))ethan -1-one, 2-((4-allyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(3-nitrophenyl)ethanone
| Molecular Formula | C17H14N4O3S2 |
|---|---|
| Molecular Weight | 386.05 g/mol |
| LogP | 4.0758 |
| Topological Polar Surface Area | 90.92 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 386.05072 |
| Heavy Atoms | 26 |
| Complexity | 950.836 |
Chemical Identifiers
| CAS Number | 494825-68-2 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CS3 |
Product Overview
2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone (CAS 494825-68-2), with molecular formula C17H14N4O3S2 and molecular weight 386.05 g/mol. IUPAC: 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
Chemical Property Profile of 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone
Property Insights of 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone
The XLogP value of 4.0758 indicates that 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.92 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone. Following Lipinski's Rule of Five, 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone has 0 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 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone?
The CAS number of 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone is 494825-68-2.
What is the molecular formula of 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone?
The molecular formula of 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone is C17H14N4O3S2.
What is the molecular weight of 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone?
The molecular weight of 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone is 386.05 g/mol.
Where can I buy 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone?
You can request a quote for 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}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-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-nitrophenyl}ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.