2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone
TL;DR: 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone (CAS 896069-50-4) is a chemical compound with molecular formula C21H20ClN3O3S and molecular weight 429.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Also Known As: 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone, 2-({5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-methoxyphenyl)ethanone, 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone, 2-{[5-(4-chlorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethan-1-one, 2-{5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl(1,2,4-triazol-3-ylthio)}-1-(4-met hoxyphenyl)ethan-1-one
| Molecular Formula | C21H20ClN3O3S |
|---|---|
| Molecular Weight | 429.09 g/mol |
| LogP | 4.6801 |
| Topological Polar Surface Area | 66.24 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 429.0914 |
| Heavy Atoms | 29 |
| Complexity | 971.8413 |
Chemical Identifiers
| CAS Number | 896069-50-4 |
|---|---|
| SMILES | COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2CC=C)COC3=CC=C(C=C3)Cl |
Product Overview
2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone (CAS 896069-50-4), with molecular formula C21H20ClN3O3S and molecular weight 429.09 g/mol. IUPAC: 2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
Chemical Property Profile of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone
Property Insights of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone
The XLogP value of 4.6801 indicates that 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.24 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone. Following Lipinski's Rule of Five, 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone has 0 hydrogen bond donor(s) and 6 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-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone?
The CAS number of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone is 896069-50-4.
What is the molecular formula of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone?
The molecular formula of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone is C21H20ClN3O3S.
What is the molecular weight of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone?
The molecular weight of 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone is 429.09 g/mol.
Where can I buy 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone?
You can request a quote for 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)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-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methoxyphenyl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.