(E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
TL;DR: (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate (CAS 489423-84-9) is a chemical compound with molecular formula C17H15N5O3S and molecular weight 369.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-methoxy-4-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
Also Known As: (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate, [2-methoxy-4-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate, 2-methoxy-4-[(E)-{[3-(pyridin-4-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]imino}methyl]phenyl acetate, 4-((E)-{[3-mercapto-5-(4-pyridinyl)-4H-1,2,4-triazol-4-yl]imino}methyl)-2-methoxyphenyl acetate, 4-[(1E)-2-(5-(4-pyridyl)-3-sulfanyl(1,2,4-triazol-4-yl))-2-azavinyl]-2-methoxy phenyl acetate
| Molecular Formula | C17H15N5O3S |
|---|---|
| Molecular Weight | 369.09 g/mol |
| LogP | 2.81879 |
| Topological Polar Surface Area | 94.39 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 369.08957 |
| Heavy Atoms | 26 |
| Complexity | 1010.73785 |
Chemical Identifiers
| CAS Number | 489423-84-9 |
|---|---|
| SMILES | CC(=O)OC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=NC=C3)OC |
Product Overview
(E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate (CAS 489423-84-9), with molecular formula C17H15N5O3S and molecular weight 369.09 g/mol. IUPAC: [2-methoxy-4-[(E)-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate.
Chemical Property Profile of (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
Property Insights of (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
The XLogP value of 2.81879 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate. The TPSA of 94.39 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate. Following Lipinski's Rule of Five, (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate has 1 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 (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The CAS number of (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is 489423-84-9.
What is the molecular formula of (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The molecular formula of (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is C17H15N5O3S.
What is the molecular weight of (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The molecular weight of (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is 369.09 g/mol.
Where can I buy (E)-4-(((3-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
You can request a quote for (E)-4-(((3-mercapto-5-(pyridin-4-yl)-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-mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-(((3-mercapto-5-(pyridin-4-yl)-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.