ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate

C13H13N3O4 — CID 90397805

IUPACethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C13H13N3O4/c1-3-20-12(18)10-11(17)16(13(19)15(2)14-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyYAEGWHXRQHJQHT-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.11
Rot. Bonds3

About ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate

ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate (PubChem CID 90397805) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
PubChem CID90397805
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C13H13N3O4/c1-3-20-12(18)10-11(17)16(13(19)15(2)14-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyYAEGWHXRQHJQHT-UHFFFAOYSA-N
XLogP0.11
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118654965
ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209
ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655210
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
ethyl 1,5-dimethyl-4-(2-methylphenyl)pyrazole-3-carboxylate
CID 54491280
ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetate
CID 71793801
5-amino-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 79006248
ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate
CID 102407022
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate (CID 90397805) is ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nn(C)c(=O)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate?
The InChIKey is YAEGWHXRQHJQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-20-12(18)10-11(17)16(13(19)15(2)14-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate?
ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 90397805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).