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

C21H22N4O3 — CID 46004382

IUPAC4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide
SMILESCCCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(C)c2)c1=O
InChIInChI=1S/C21H22N4O3/c1-3-12-22-19(26)18-20(27)24(14-16-9-7-8-15(2)13-16)21(28)25(23-18)17-10-5-4-6-11-17/h4-11,13H,3,12,14H2,1-2H3,(H,22,26)
InChIKeyIFUSTDVOPSESQC-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.89
Rot. Bonds6

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

4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide (PubChem CID 46004382) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide
PubChem CID46004382
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide
SMILESCCCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(C)c2)c1=O
InChIInChI=1S/C21H22N4O3/c1-3-12-22-19(26)18-20(27)24(14-16-9-7-8-15(2)13-16)21(28)25(23-18)17-10-5-4-6-11-17/h4-11,13H,3,12,14H2,1-2H3,(H,22,26)
InChIKeyIFUSTDVOPSESQC-UHFFFAOYSA-N
XLogP1.89
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005307
N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159059
4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004938
2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005441
2-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006094
N-ethyl-2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005865
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide
CID 46004063
4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835967
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835986
4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004712

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide (CID 46004382) is 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide is CCCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(C)c2)c1=O.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide?
The InChIKey is IFUSTDVOPSESQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-12-22-19(26)18-20(27)24(14-16-9-7-8-15(2)13-16)21(28)25(23-18)17-10-5-4-6-11-17/h4-11,13H,3,12,14H2,1-2H3,(H,22,26).
What are the key properties of 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide?
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).