(E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
TL;DR: (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate (CAS 578002-84-3) is a chemical compound with molecular formula C18H15FN4O3S and molecular weight 386.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate
Also Known As: (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate, [4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate, 4-((E)-{[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]imino}methyl)-2-methoxyphenyl acetate, 4-[(E)-{[3-(4-fluorophenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]imino}methyl]-2-methoxyphenyl acetate, 4-{(1E)-2-[5-(4-fluorophenyl)-3-sulfanyl(1,2,4-triazol-4-yl)]-2-azavinyl}-2-me thoxyphenyl acetate
| Molecular Formula | C18H15FN4O3S |
|---|---|
| Molecular Weight | 386.08 g/mol |
| LogP | 3.56289 |
| Topological Polar Surface Area | 81.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 386.0849 |
| Heavy Atoms | 27 |
| Complexity | 1057.2139 |
Chemical Identifiers
| CAS Number | 578002-84-3 |
|---|---|
| SMILES | CC(=O)OC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F)OC |
Product Overview
(E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate (CAS 578002-84-3), with molecular formula C18H15FN4O3S and molecular weight 386.08 g/mol. IUPAC: [4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate.
Chemical Property Profile of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
Property Insights of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
The XLogP value of 3.56289 indicates that (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.5 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate. Following Lipinski's Rule of Five, (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate has 1 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 (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The CAS number of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is 578002-84-3.
What is the molecular formula of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The molecular formula of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is C18H15FN4O3S.
What is the molecular weight of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The molecular weight of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is 386.08 g/mol.
Where can I buy (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
You can request a quote for (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl 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-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.