(E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
TL;DR: (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate (CAS 496797-91-2) is a chemical compound with molecular formula C18H16N4O3S and molecular weight 368.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-methoxy-4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
Also Known As: (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate, 4-(((3-MERCAPTO-5-PH-4H-1,2,4-TRIAZOL-4-YL)IMINO)METHYL)-2-METHOXYPHENYL ACETATE, [2-methoxy-4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate, 2-methoxy-4-{(E)-[(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)imino]methyl}phenyl acetate
| Molecular Formula | C18H16N4O3S |
|---|---|
| Molecular Weight | 368.09 g/mol |
| LogP | 3.42379 |
| Topological Polar Surface Area | 81.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 368.0943 |
| Heavy Atoms | 26 |
| Complexity | 1008.7757 |
Chemical Identifiers
| CAS Number | 496797-91-2 |
|---|---|
| SMILES | CC(=O)OC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3)OC |
Product Overview
(E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate (CAS 496797-91-2), with molecular formula C18H16N4O3S and molecular weight 368.09 g/mol. IUPAC: [2-methoxy-4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate.
Chemical Property Profile of (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
Property Insights of (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
The XLogP value of 3.42379 indicates that (E)-4-(((3-mercapto-5-phenyl-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-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate. Following Lipinski's Rule of Five, (E)-4-(((3-mercapto-5-phenyl-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-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The CAS number of (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is 496797-91-2.
What is the molecular formula of (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The molecular formula of (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is C18H16N4O3S.
What is the molecular weight of (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The molecular weight of (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is 368.09 g/mol.
Where can I buy (E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
You can request a quote for (E)-4-(((3-mercapto-5-phenyl-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-phenyl-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-phenyl-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.