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

C24H23FN6O4 — CID 50776457

IUPAC3-[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
SMILESCCn1c(=O)c(-c2noc(C(=O)NC(C)CCc3ccccc3)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C24H23FN6O4/c1-3-30-23(33)19(28-31(24(30)34)18-13-11-17(25)12-14-18)20-27-22(35-29-20)21(32)26-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-15H,3,9-10H2,1-2H3,(H,26,32)
InChIKeyLIUMSSUYNMQAJR-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.35
Rot. Bonds8

About 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

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 (PubChem CID 50776457) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID50776457
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name3-[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
SMILESCCn1c(=O)c(-c2noc(C(=O)NC(C)CCc3ccccc3)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C24H23FN6O4/c1-3-30-23(33)19(28-31(24(30)34)18-13-11-17(25)12-14-18)20-27-22(35-29-20)21(32)26-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-15H,3,9-10H2,1-2H3,(H,26,32)
InChIKeyLIUMSSUYNMQAJR-UHFFFAOYSA-N
XLogP2.35
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[(2R)-4-phenylbutan-2-yl]-1,2,4-oxadiazole-5-carboxamide
CID 94074577
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
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
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
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
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-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776388
N-(2,4-difluorophenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005644
4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004010
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
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-(4-phenylbutan-2-yl)-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-(4-phenylbutan-2-yl)-1,2,4-oxadiazole-5-carboxamide (CID 50776457) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)c(-c2noc(C(=O)NC(C)CCc3ccccc3)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-(4-phenylbutan-2-yl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LIUMSSUYNMQAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-3-30-23(33)19(28-31(24(30)34)18-13-11-17(25)12-14-18)20-27-22(35-29-20)21(32)26-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-15H,3,9-10H2,1-2H3,(H,26,32).
What are the key properties of 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?
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 has a molecular weight of 478.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-phenylbutan-2-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50776457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).