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

C14H15N3O4 — CID 118654996

IUPACethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C14H15N3O4/c1-3-21-13(19)11-12(18)17(14(20)16(2)15-11)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyMSKAXHASYYFLHF-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.17
Rot. Bonds4

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

ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate (PubChem CID 118654996) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
PubChem CID118654996
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C14H15N3O4/c1-3-21-13(19)11-12(18)17(14(20)16(2)15-11)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyMSKAXHASYYFLHF-UHFFFAOYSA-N
XLogP0.17
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate (CID 118654996) is ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nn(C)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The InChIKey is MSKAXHASYYFLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-21-13(19)11-12(18)17(14(20)16(2)15-11)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 118654996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).