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

C20H19FN4O4 — CID 42835818

IUPAC4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H19FN4O4/c1-29-12-11-22-18(26)17-19(27)24(13-14-7-5-6-10-16(14)21)20(28)25(23-17)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,22,26)
InChIKeyZVHQNEPAOURWHH-UHFFFAOYSA-N
MW398.39 g/mol
LogP0.96
Rot. Bonds7

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

4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 42835818) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
PubChem CID42835818
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H19FN4O4/c1-29-12-11-22-18(26)17-19(27)24(13-14-7-5-6-10-16(14)21)20(28)25(23-17)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,22,26)
InChIKeyZVHQNEPAOURWHH-UHFFFAOYSA-N
XLogP0.96
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.96
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

N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835825
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-benzyl-4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004761
2-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006138
4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46149671
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004134
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836295
2-(2-fluorophenyl)-N-(2-methoxyethyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003850
4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 93159673
N-ethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005652
4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 42835826

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (CID 42835818) is 4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is COCCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The InChIKey is ZVHQNEPAOURWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-29-12-11-22-18(26)17-19(27)24(13-14-7-5-6-10-16(14)21)20(28)25(23-17)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,22,26).
What are the key properties of 4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42835818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).