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

C21H21FN4O4 — CID 42835986

IUPAC4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C21H21FN4O4/c1-14-5-3-8-17(11-14)26-21(29)25(13-15-6-4-7-16(22)12-15)20(28)18(24-26)19(27)23-9-10-30-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,27)
InChIKeyXAGYTOJERODHNQ-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.27
Rot. Bonds7

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

4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42835986) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42835986
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C21H21FN4O4/c1-14-5-3-8-17(11-14)26-21(29)25(13-15-6-4-7-16(22)12-15)20(28)18(24-26)19(27)23-9-10-30-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,27)
InChIKeyXAGYTOJERODHNQ-UHFFFAOYSA-N
XLogP1.27
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.27
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

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-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004938
N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-4-propyl-1,2,4-triazine-6-carboxamide
CID 24712676
4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004712
N,N-diethyl-2-(3-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005784
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide
CID 46004382
4-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005067
2-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005307
N-ethyl-2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005865
2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006147
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005132

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42835986) is 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COCCNC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is XAGYTOJERODHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-14-5-3-8-17(11-14)26-21(29)25(13-15-6-4-7-16(22)12-15)20(28)18(24-26)19(27)23-9-10-30-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,27).
What are the key properties of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42835986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).