(6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate
TL;DR: (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate (CAS 877643-04-4) is a chemical compound with molecular formula C13H12N4O5S and molecular weight 336.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate
Also Known As: F2527-0071, [6-methyl-3-(methylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-4-yl]methyl 3-nitrobenzoate, (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate, (6-methyl-3-(methylthio)-5-oxo-1,2,4-triazin-4(5H)-yl)methyl 3-nitrobenzoate
| Molecular Formula | C13H12N4O5S |
|---|---|
| Molecular Weight | 336.05 g/mol |
| LogP | 1.39132 |
| Topological Polar Surface Area | 117.22 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 336.05283 |
| Heavy Atoms | 23 |
| Complexity | 820.25244 |
Chemical Identifiers
| CAS Number | 877643-04-4 |
|---|---|
| SMILES | CC1=NN=C(N(C1=O)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-])SC |
Product Overview
(6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate (CAS 877643-04-4), with molecular formula C13H12N4O5S and molecular weight 336.05 g/mol. IUPAC: (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate.
Chemical Property Profile of (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate
Property Insights of (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate
The XLogP value of 1.39132 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate. The TPSA of 117.22 Ų falls within the moderate polarity range, balancing permeability and solubility for (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate. Following Lipinski's Rule of Five, (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate 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-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate?
The CAS number of (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate is 877643-04-4.
What is the molecular formula of (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate?
The molecular formula of (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate is C13H12N4O5S.
What is the molecular weight of (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate?
The molecular weight of (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate is 336.05 g/mol.
Where can I buy (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate?
You can request a quote for (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for (6-Methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.