isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
TL;DR: isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 848986-58-3) is a chemical compound with molecular formula C21H22ClN3O4S and molecular weight 447.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate, methylethyl 2-{5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3 -ylthio}acetate, propan-2-yl ({5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetate, propan-2-yl 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate, propan-2-yl 2-{[5-(4-chlorophenoxymethyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
| Molecular Formula | C21H22ClN3O4S |
|---|---|
| Molecular Weight | 447.10 g/mol |
| LogP | 4.552 |
| Topological Polar Surface Area | 75.47 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 447.10196 |
| Heavy Atoms | 30 |
| Complexity | 974.9215 |
Chemical Identifiers
| CAS Number | 848986-58-3 |
|---|---|
| SMILES | CC(C)OC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)OC)COC3=CC=C(C=C3)Cl |
Product Overview
isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 848986-58-3), with molecular formula C21H22ClN3O4S and molecular weight 447.10 g/mol. IUPAC: propan-2-yl 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
Property Insights of isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
The XLogP value of 4.552 indicates that isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.47 Ų falls within the moderate polarity range, balancing permeability and solubility for isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate. Following Lipinski's Rule of Five, isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate 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 isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The CAS number of isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is 848986-58-3.
What is the molecular formula of isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular formula of isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is C21H22ClN3O4S.
What is the molecular weight of isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular weight of isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is 447.10 g/mol.
Where can I buy isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
You can request a quote for isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
Yes, KEHONG BIO provides custom synthesis services for isopropyl 2-((5-((4-chlorophenoxy)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.