6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate
TL;DR: 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate (CAS 896312-13-3) is a chemical compound with molecular formula C18H17N3O5S and molecular weight 387.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate
Also Known As: 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate, F2568-0042, [6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate, 6-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate
| Molecular Formula | C18H17N3O5S |
|---|---|
| Molecular Weight | 387.09 g/mol |
| LogP | 2.6785 |
| Topological Polar Surface Area | 96.45 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 387.0889 |
| Heavy Atoms | 27 |
| Complexity | 981.16223 |
Chemical Identifiers
| CAS Number | 896312-13-3 |
|---|---|
| SMILES | CCOC1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NN=CN3C |
Product Overview
6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate (CAS 896312-13-3), with molecular formula C18H17N3O5S and molecular weight 387.09 g/mol. IUPAC: [6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate.
Chemical Property Profile of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate
Property Insights of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate
The XLogP value of 2.6785 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate. The TPSA of 96.45 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate. Following Lipinski's Rule of Five, 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate has 0 hydrogen bond donor(s) and 8 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 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate?
The CAS number of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate is 896312-13-3.
What is the molecular formula of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate?
The molecular formula of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate is C18H17N3O5S.
What is the molecular weight of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate?
The molecular weight of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate is 387.09 g/mol.
Where can I buy 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate?
You can request a quote for 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate?
Yes, KEHONG BIO provides custom synthesis services for 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-ethoxybenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.