ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate

C14H15N3O4 — CID 118654965

IUPACethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(-c2ccccc2C)c1=O
InChIInChI=1S/C14H15N3O4/c1-4-21-13(19)11-12(18)17(14(20)16(3)15-11)10-8-6-5-7-9(10)2/h5-8H,4H2,1-3H3
InChIKeyUDBNRAWIBPMMDP-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.42
Rot. Bonds3

About ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate

ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate (PubChem CID 118654965) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate
PubChem CID118654965
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(-c2ccccc2C)c1=O
InChIInChI=1S/C14H15N3O4/c1-4-21-13(19)11-12(18)17(14(20)16(3)15-11)10-8-6-5-7-9(10)2/h5-8H,4H2,1-3H3
InChIKeyUDBNRAWIBPMMDP-UHFFFAOYSA-N
XLogP0.42
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209
ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
CID 90397805
ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655210
ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
CID 50873970
ethyl 1,5-dimethyl-4-(2-methylphenyl)pyrazole-3-carboxylate
CID 54491280
ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate
CID 53215482
ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
CID 7588497
ethyl 1-(2-methylphenyl)pyrrole-2-carboxylate
CID 11436139
ethyl 4-hydroxy-1-methyl-6-oxopyridazine-3-carboxylate
CID 89128623
ethyl 1-(2-methylphenyl)-6-oxopyridine-3-carboxylate
CID 11499855
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate
CID 102407022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate (CID 118654965) is ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nn(C)c(=O)n(-c2ccccc2C)c1=O.
What is the InChIKey of ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The InChIKey is UDBNRAWIBPMMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-4-21-13(19)11-12(18)17(14(20)16(3)15-11)10-8-6-5-7-9(10)2/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate?
ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 118654965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).