1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
TL;DR: 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one (CAS 849827-71-0) is a chemical compound with molecular formula C16H20ClN3OS and molecular weight 337.10156 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
Also Known As: 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one, 1-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one, 1-[5-(4-chlorophenyl)-4-ethyl(1,2,4-triazol-3-ylthio)]-3,3-dimethylbutan-2-one, 1-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethylbutan-2-one
Technical Specifications
| Molecular Formula | C16H20ClN3OS |
| Molecular Weight | 337.10156 g/mol |
| XLogP | 4.0 |
| Topological Polar Surface Area (TPSA) | 73.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 337.10156 Da |
| Heavy Atoms | 22 |
| Complexity | 380.0 |
| SMILES | CCN1C(=NN=C1SCC(=O)C(C)(C)C)C2=CC=C(C=C2)Cl |
| InChIKey | XDWRYHHAVJUACR-UHFFFAOYSA-N |
Chemical Property Profile of 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
Property Insights of 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
The XLogP value of 4.0 indicates that 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one. Following Lipinski's Rule of Five, 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The CAS number of 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 849827-71-0.
What is the molecular formula of 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular formula of 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is C16H20ClN3OS.
What is the molecular weight of 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular weight of 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 337.10156 g/mol.
Where can I buy 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
You can request a quote for 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
Yes, CoreyChem provides custom synthesis services for 1-((5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.