3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

C20H16FN7O4 — CID 50776252

IUPAC3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCn1c(=O)c(-c2noc(C(=O)NCc3ccccn3)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H16FN7O4/c1-2-27-19(30)15(25-28(20(27)31)14-8-6-12(21)7-9-14)16-24-18(32-26-16)17(29)23-11-13-5-3-4-10-22-13/h3-10H,2,11H2,1H3,(H,23,29)
InChIKeyYTASAUMTYWEXTO-UHFFFAOYSA-N
MW437.39 g/mol
LogP0.93
Rot. Bonds6

About 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50776252) has the molecular formula C20H16FN7O4 and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID50776252
Molecular FormulaC20H16FN7O4
Molecular Weight437.39 g/mol
Exact Mass437.12
IUPAC Name3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCn1c(=O)c(-c2noc(C(=O)NCc3ccccn3)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H16FN7O4/c1-2-27-19(30)15(25-28(20(27)31)14-8-6-12(21)7-9-14)16-24-18(32-26-16)17(29)23-11-13-5-3-4-10-22-13/h3-10H,2,11H2,1H3,(H,23,29)
InChIKeyYTASAUMTYWEXTO-UHFFFAOYSA-N
XLogP0.93
TPSA137.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50776592
N-cyclopentyl-3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxamide
CID 50776509
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776334
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[(2R)-4-phenylbutan-2-yl]-1,2,4-oxadiazole-5-carboxamide
CID 94074429
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(4-phenylbutan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 50776457
3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776388
N-[2-(4-chlorophenyl)ethyl]-3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazole-5-carboxamide
CID 50776425
N-[2-(cyclohexen-1-yl)ethyl]-3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazole-5-carboxamide
CID 50776284
3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776564
3-pyridin-4-yl-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 22521001
3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 94074544
4-ethyl-2-(4-methylphenyl)-6-[5-(3-phenylpyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine-3,5-dione
CID 50776440

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 50776252) is 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is CCn1c(=O)c(-c2noc(C(=O)NCc3ccccn3)n2)nn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YTASAUMTYWEXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O4/c1-2-27-19(30)15(25-28(20(27)31)14-8-6-12(21)7-9-14)16-24-18(32-26-16)17(29)23-11-13-5-3-4-10-22-13/h3-10H,2,11H2,1H3,(H,23,29).
What are the key properties of 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 437.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50776252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).