4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide

C23H26N4O3 — CID 46005482

IUPAC4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
SMILESCC(C)NC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H26N4O3/c1-15(2)18-10-12-19(13-11-18)27-23(30)26(14-17-8-6-5-7-9-17)22(29)20(25-27)21(28)24-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,28)
InChIKeyNIWSCHHDBCRSBO-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.70
Rot. Bonds6

About 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide

4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46005482) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
PubChem CID46005482
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
SMILESCC(C)NC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H26N4O3/c1-15(2)18-10-12-19(13-11-18)27-23(30)26(14-17-8-6-5-7-9-17)22(29)20(25-27)21(28)24-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,28)
InChIKeyNIWSCHHDBCRSBO-UHFFFAOYSA-N
XLogP2.70
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 93159680
4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005493
4-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 42836189
4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004010
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 93159673
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035
2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 93158985

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide (CID 46005482) is 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide is CC(C)NC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is NIWSCHHDBCRSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15(2)18-10-12-19(13-11-18)27-23(30)26(14-17-8-6-5-7-9-17)22(29)20(25-27)21(28)24-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,28).
What are the key properties of 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?
4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).