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

C14H13N3O5 — CID 139607119

IUPACethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C14H13N3O5/c1-3-22-13(20)10-12(19)16(2)14(21)17(15-10)11(18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyMFFXLKAZSYDLND-UHFFFAOYSA-N
MW303.27 g/mol
LogP-0.19
Rot. Bonds3

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

ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate (PubChem CID 139607119) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
PubChem CID139607119
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Nameethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C14H13N3O5/c1-3-22-13(20)10-12(19)16(2)14(21)17(15-10)11(18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyMFFXLKAZSYDLND-UHFFFAOYSA-N
XLogP-0.19
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate
CID 85385977
ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate
CID 134909833
2-[3,3-bis(methyloxy)propyl]-6-methyl-4-(phenylcarbonyl)-1,2,4-triazine-3,5(2H,4H)-dione
CID 59496107
3-[6-methyl-3,5-dioxo-4-(phenylcarbonyl)-4,5-dihydro-1,2,4-triazin-2(3H)-yl]propanal
CID 86645644
3-(4-Benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal
CID 87531108
Ethyl 4-benzyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118654996
Methyl 3-[benzoyl(but-3-enyl)amino]-2-diazo-3-oxopropanoate
CID 85349781

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate (CID 139607119) is ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nn(C(=O)c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The InChIKey is MFFXLKAZSYDLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-3-22-13(20)10-12(19)16(2)14(21)17(15-10)11(18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate has a molecular weight of 303.27 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 139607119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).