2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone
TL;DR: 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone (CAS 879449-08-8) is a chemical compound with molecular formula C17H16N4O3S2 and molecular weight 388.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
Also Known As: 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone, 2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone, 2-{[4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-nitrophenyl)ethanone
| Molecular Formula | C17H16N4O3S2 |
|---|---|
| Molecular Weight | 388.07 g/mol |
| LogP | 3.8335 |
| Topological Polar Surface Area | 90.92 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 388.06638 |
| Heavy Atoms | 26 |
| Complexity | 904.7482 |
Chemical Identifiers
| CAS Number | 879449-08-8 |
|---|---|
| SMILES | CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CS3 |
Product Overview
2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone (CAS 879449-08-8), with molecular formula C17H16N4O3S2 and molecular weight 388.07 g/mol. IUPAC: 2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.
Chemical Property Profile of 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone
Property Insights of 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone
The XLogP value of 3.8335 indicates that 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-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-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone. Following Lipinski's Rule of Five, 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-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-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
The CAS number of 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone is 879449-08-8.
What is the molecular formula of 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
The molecular formula of 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone is C17H16N4O3S2.
What is the molecular weight of 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
The molecular weight of 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone is 388.07 g/mol.
Where can I buy 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
You can request a quote for 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-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-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-nitrophenyl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.