(E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate
TL;DR: (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate (CAS 500274-99-7) is a chemical compound with molecular formula C21H22N4O6S and molecular weight 458.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[(E)-[3-(3,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenyl] acetate
Also Known As: (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate, [4-[(E)-[3-(3,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenyl] acetate, 4-((E)-{[3-(3,4-DIMETHOXYPHENYL)-5-SULFANYL-4H-1,2,4-TRIAZOL-4-YL]IMINO}METHYL)-2,6-DIMETHOXYPHENYL ACETATE, 4-[(E)-{[3-(3,4-dimethoxyphenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]imino}methyl]-2,6-dimethoxyphenyl acetate, 4-{(1E)-2-[5-(3,4-dimethoxyphenyl)-3-sulfanyl(1,2,4-triazol-4-yl)]-2-azavinyl} -2,6-dimethoxyphenyl acetate
| Molecular Formula | C21H22N4O6S |
|---|---|
| Molecular Weight | 458.13 g/mol |
| LogP | 3.44959 |
| Topological Polar Surface Area | 109.19 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 458.126 |
| Heavy Atoms | 32 |
| Complexity | 1192.2344 |
Chemical Identifiers
| CAS Number | 500274-99-7 |
|---|---|
| SMILES | CC(=O)OC1=C(C=C(C=C1OC)/C=N/N2C(=NNC2=S)C3=CC(=C(C=C3)OC)OC)OC |
Product Overview
(E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate (CAS 500274-99-7), with molecular formula C21H22N4O6S and molecular weight 458.13 g/mol. IUPAC: [4-[(E)-[3-(3,4-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenyl] acetate.
Chemical Property Profile of (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate
Property Insights of (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate
The XLogP value of 3.44959 indicates that (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 109.19 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate. Following Lipinski's Rule of Five, (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate has 1 hydrogen bond donor(s) and 9 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 (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
The CAS number of (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate is 500274-99-7.
What is the molecular formula of (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
The molecular formula of (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate is C21H22N4O6S.
What is the molecular weight of (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
The molecular weight of (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate is 458.13 g/mol.
Where can I buy (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
You can request a quote for (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-(((3-(3,4-dimethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.