4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C21H22N4O4 — CID 46004712

IUPAC4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H22N4O4/c1-15-8-10-17(11-9-15)25-21(28)24(14-16-6-4-3-5-7-16)20(27)18(23-25)19(26)22-12-13-29-2/h3-11H,12-14H2,1-2H3,(H,22,26)
InChIKeyXQLUNUGOUGYZKP-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.13
Rot. Bonds7

About 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46004712) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46004712
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H22N4O4/c1-15-8-10-17(11-9-15)25-21(28)24(14-16-6-4-3-5-7-16)20(27)18(23-25)19(26)22-12-13-29-2/h3-11H,12-14H2,1-2H3,(H,22,26)
InChIKeyXQLUNUGOUGYZKP-UHFFFAOYSA-N
XLogP1.13
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46004712) is 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COCCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is XQLUNUGOUGYZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15-8-10-17(11-9-15)25-21(28)24(14-16-6-4-3-5-7-16)20(27)18(23-25)19(26)22-12-13-29-2/h3-11H,12-14H2,1-2H3,(H,22,26).
What are the key properties of 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).