6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate
TL;DR: 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate (CAS 877815-95-7) is a chemical compound with molecular formula C16H13N3O4S and molecular weight 343.06 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] benzoate
Also Known As: F2568-0031, 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate, 6-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl benzoate, [6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
| Molecular Formula | C16H13N3O4S |
|---|---|
| Molecular Weight | 343.06 g/mol |
| LogP | 2.2798 |
| Topological Polar Surface Area | 87.22 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 343.06268 |
| Heavy Atoms | 24 |
| Complexity | 904.9409 |
Chemical Identifiers
| CAS Number | 877815-95-7 |
|---|---|
| SMILES | CN1C=NN=C1SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=CC=C3 |
Product Overview
6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate (CAS 877815-95-7), with molecular formula C16H13N3O4S and molecular weight 343.06 g/mol. IUPAC: [6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate.
Chemical Property Profile of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate
Property Insights of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate
The XLogP value of 2.2798 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 benzoate. The TPSA of 87.22 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 benzoate. Following Lipinski's Rule of Five, 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate has 0 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 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate?
The CAS number of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate is 877815-95-7.
What is the molecular formula of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate?
The molecular formula of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate is C16H13N3O4S.
What is the molecular weight of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate?
The molecular weight of 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate is 343.06 g/mol.
Where can I buy 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate?
You can request a quote for 6-(((4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate 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 benzoate?
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 benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.