2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone
TL;DR: 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone (CAS 861112-07-4) is a chemical compound with molecular formula C19H17ClFN3O2S and molecular weight 405.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
Also Known As: 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone, 2-({5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-fluorophenyl)ethanone, 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone, 2-{[5-(4-chlorophenoxymethyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethan-1-one, 2-{5-[(4-chlorophenoxy)methyl]-4-ethyl(1,2,4-triazol-3-ylthio)}-1-(4-fluorophe nyl)ethan-1-one
| Molecular Formula | C19H17ClFN3O2S |
|---|---|
| Molecular Weight | 405.07 g/mol |
| LogP | 4.6445 |
| Topological Polar Surface Area | 57.01 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 405.0714 |
| Heavy Atoms | 27 |
| Complexity | 913.7091 |
Chemical Identifiers
| CAS Number | 861112-07-4 |
|---|---|
| SMILES | CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)F)COC3=CC=C(C=C3)Cl |
Product Overview
2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone (CAS 861112-07-4), with molecular formula C19H17ClFN3O2S and molecular weight 405.07 g/mol. IUPAC: 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
Chemical Property Profile of 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone
Property Insights of 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone
The XLogP value of 4.6445 indicates that 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.01 Ų, 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone has 0 hydrogen bond donor(s) and 5 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-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone?
The CAS number of 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone is 861112-07-4.
What is the molecular formula of 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone?
The molecular formula of 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone is C19H17ClFN3O2S.
What is the molecular weight of 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone?
The molecular weight of 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone is 405.07 g/mol.
Where can I buy 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone?
You can request a quote for 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-((5-((4-chlorophenoxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.