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

C22H24N4O4 — CID 46004938

IUPAC4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H24N4O4/c1-16-8-6-11-18(14-16)26-22(29)25(15-17-9-4-3-5-10-17)21(28)19(24-26)20(27)23-12-7-13-30-2/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,23,27)
InChIKeyFWZWUNUITDTDQI-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.52
Rot. Bonds8

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

4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46004938) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46004938
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H24N4O4/c1-16-8-6-11-18(14-16)26-22(29)25(15-17-9-4-3-5-10-17)21(28)19(24-26)20(27)23-12-7-13-30-2/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,23,27)
InChIKeyFWZWUNUITDTDQI-UHFFFAOYSA-N
XLogP1.52
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.52
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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Related Compounds

4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835986
2-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006094
4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835967
4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004315
4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004712
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836209
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide
CID 46004382
N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carboxamide
CID 24712676
2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006003
N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374
2-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005307
4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836108

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46004938) is 4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COCCCNC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is FWZWUNUITDTDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-16-8-6-11-18(14-16)26-22(29)25(15-17-9-4-3-5-10-17)21(28)19(24-26)20(27)23-12-7-13-30-2/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,23,27).
What are the key properties of 4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).