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

C20H18ClFN4O4 — CID 46005321

IUPAC2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C20H18ClFN4O4/c1-30-9-8-23-18(27)17-19(28)25(12-13-4-2-6-15(22)10-13)20(29)26(24-17)16-7-3-5-14(21)11-16/h2-7,10-11H,8-9,12H2,1H3,(H,23,27)
InChIKeyNRPHOUSAOUEWKR-UHFFFAOYSA-N
MW432.84 g/mol
LogP1.61
Rot. Bonds7

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

2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005321) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46005321
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC Name2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C20H18ClFN4O4/c1-30-9-8-23-18(27)17-19(28)25(12-13-4-2-6-15(22)10-13)20(29)26(24-17)16-7-3-5-14(21)11-16/h2-7,10-11H,8-9,12H2,1H3,(H,23,27)
InChIKeyNRPHOUSAOUEWKR-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005321) is 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COCCNC(=O)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is NRPHOUSAOUEWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c1-30-9-8-23-18(27)17-19(28)25(12-13-4-2-6-15(22)10-13)20(29)26(24-17)16-7-3-5-14(21)11-16/h2-7,10-11H,8-9,12H2,1H3,(H,23,27).
What are the key properties of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-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 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).