4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide

C22H24N4O3 — CID 46004416

IUPAC4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCc1ccccc1Cn1c(=O)c(C(=O)NCC(C)C)nn(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N4O3/c1-15(2)13-23-20(27)19-21(28)25(14-17-10-8-7-9-16(17)3)22(29)26(24-19)18-11-5-4-6-12-18/h4-12,15H,13-14H2,1-3H3,(H,23,27)
InChIKeyFFYDAYWRBLVYKX-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.14
Rot. Bonds6

About 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide

4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 46004416) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
PubChem CID46004416
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCc1ccccc1Cn1c(=O)c(C(=O)NCC(C)C)nn(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N4O3/c1-15(2)13-23-20(27)19-21(28)25(14-17-10-8-7-9-16(17)3)22(29)26(24-19)18-11-5-4-6-12-18/h4-12,15H,13-14H2,1-3H3,(H,23,27)
InChIKeyFFYDAYWRBLVYKX-UHFFFAOYSA-N
XLogP2.14
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159072
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004429
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159074
N-ethyl-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005082
4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005608
2-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006138
2-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835780
2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005276
4-[(2-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159114
N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005086
4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835818
N-ethyl-2-(2-fluorophenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003920

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (CID 46004416) is 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is Cc1ccccc1Cn1c(=O)c(C(=O)NCC(C)C)nn(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The InChIKey is FFYDAYWRBLVYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15(2)13-23-20(27)19-21(28)25(14-17-10-8-7-9-16(17)3)22(29)26(24-19)18-11-5-4-6-12-18/h4-12,15H,13-14H2,1-3H3,(H,23,27).
What are the key properties of 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).