![1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone structure](/static/products/861/861650-52-4.png)
1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone
TL;DR: 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone (CAS 861650-52-4) is a chemical compound with molecular formula C21H20ClN3O2S and molecular weight 413.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Also Known As: 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone, 1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone, 1-(4-chlorophenyl)-2-{[5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one, 1-(4-chlorophenyl)-2-{5-[(4-methylphenoxy)methyl]-4-prop-2-enyl(1,2,4-triazol- 3-ylthio)}ethan-1-one, 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-chlorophenyl)ethanone
| Molecular Formula | C21H20ClN3O2S |
|---|---|
| Molecular Weight | 413.10 g/mol |
| LogP | 4.97992 |
| Topological Polar Surface Area | 57.01 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 413.09647 |
| Heavy Atoms | 28 |
| Complexity | 952.787 |
Chemical Identifiers
| CAS Number | 861650-52-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)OCC2=NN=C(N2CC=C)SCC(=O)C3=CC=C(C=C3)Cl |
Product Overview
1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone (CAS 861650-52-4), with molecular formula C21H20ClN3O2S and molecular weight 413.10 g/mol. IUPAC: 1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
Chemical Property Profile of 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone
Property Insights of 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone
The XLogP value of 4.97992 indicates that 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)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, 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)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 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone?
The CAS number of 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone is 861650-52-4.
What is the molecular formula of 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone?
The molecular formula of 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone is C21H20ClN3O2S.
What is the molecular weight of 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone?
The molecular weight of 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone is 413.10 g/mol.
Where can I buy 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone?
You can request a quote for 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-chlorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.