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

C20H18ClFN4O4 — CID 46005802

IUPAC4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2cccc(F)c2)c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H18ClFN4O4/c1-30-10-9-23-18(27)17-19(28)25(12-13-5-2-3-8-16(13)21)20(29)26(24-17)15-7-4-6-14(22)11-15/h2-8,11H,9-10,12H2,1H3,(H,23,27)
InChIKeyFVYKSIUKDLDNKC-UHFFFAOYSA-N
MW432.84 g/mol
LogP1.61
Rot. Bonds7

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

4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005802) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46005802
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC Name4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2cccc(F)c2)c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H18ClFN4O4/c1-30-10-9-23-18(27)17-19(28)25(12-13-5-2-3-8-16(13)21)20(29)26(24-17)15-7-4-6-14(22)11-15/h2-8,11H,9-10,12H2,1H3,(H,23,27)
InChIKeyFVYKSIUKDLDNKC-UHFFFAOYSA-N
XLogP1.61
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005802) is 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COCCNC(=O)c1nn(-c2cccc(F)c2)c(=O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is FVYKSIUKDLDNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c1-30-10-9-23-18(27)17-19(28)25(12-13-5-2-3-8-16(13)21)20(29)26(24-17)15-7-4-6-14(22)11-15/h2-8,11H,9-10,12H2,1H3,(H,23,27).
What are the key properties of 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 432.84 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).