(E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate
TL;DR: (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate (CAS 1037584-51-2) is a chemical compound with molecular formula C17H18N6O4S and molecular weight 402.11102 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[2,6-dimethoxy-4-[(E)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
Also Known As: (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate, [2,6-dimethoxy-4-[(E)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate, 2,6-dimethoxy-4-[(E)-{[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]imino}methyl]phenyl acetate, 4-{(1E)-2-[5-(3-methylpyrazol-5-yl)-3-sulfanyl(1,2,4-triazol-4-yl)]-2-azavinyl }-2,6-dimethoxyphenyl acetate
Technical Specifications
| Molecular Formula | C17H18N6O4S |
| Molecular Weight | 402.11102 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 146.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 402.11102 Da |
| Heavy Atoms | 28 |
| Complexity | 646.0 |
| SMILES | CC1=CC(=NN1)C2=NNC(=S)N2/N=C/C3=CC(=C(C(=C3)OC)OC(=O)C)OC |
| InChIKey | JLZAWZLTSWRGMA-QGMBQPNBSA-N |
Chemical Property Profile of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate
Property Insights of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate. The TPSA of 146.0 Ų indicates high polarity, suggesting (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate has 2 hydrogen bond donor(s) and 8 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-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
The CAS number of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate is 1037584-51-2.
What is the molecular formula of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
The molecular formula of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate is C17H18N6O4S.
What is the molecular weight of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
The molecular weight of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate is 402.11102 g/mol.
Where can I buy (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
You can request a quote for (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl 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-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate?
Yes, CoreyChem provides custom synthesis services for (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-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.