(E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
TL;DR: (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate (CAS 1037569-54-2) is a chemical compound with molecular formula C21H18N6O3S and molecular weight 434.11612 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[2-methoxy-4-[(E)-[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
Also Known As: (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate, [2-methoxy-4-[(E)-[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate, 2-methoxy-4-[(E)-{[3-(5-phenyl-1H-pyrazol-3-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]imino}methyl]phenyl acetate, 4-{(1E)-2-[5-(3-phenylpyrazol-5-yl)-3-sulfanyl(1,2,4-triazol-4-yl)]-2-azavinyl }-2-methoxyphenyl acetate
Technical Specifications
| Molecular Formula | C21H18N6O3S |
| Molecular Weight | 434.11612 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 136.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 434.11612 Da |
| Heavy Atoms | 31 |
| Complexity | 726.0 |
| SMILES | CC(=O)OC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=NN3)C4=CC=CC=C4)OC |
| InChIKey | LVFGBLZZHZVEKO-WSDLNYQXSA-N |
Chemical Property Profile of (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
Property Insights of (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate
The XLogP value of 3.3 indicates that (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-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 136.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate. Following Lipinski's Rule of Five, (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The CAS number of (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is 1037569-54-2.
What is the molecular formula of (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The molecular formula of (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is C21H18N6O3S.
What is the molecular weight of (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
The molecular weight of (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate is 434.11612 g/mol.
Where can I buy (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
You can request a quote for (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2-methoxyphenyl acetate?
Yes, CoreyChem provides custom synthesis services for (E)-4-(((3-mercapto-5-(3-phenyl-1H-pyrazol-5-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.