3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide

C18H20N6O5 — CID 50776388

IUPAC3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCn1c(=O)c(-c2noc(C(=O)NCCOC)n2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C18H20N6O5/c1-4-23-17(26)13(14-20-16(29-22-14)15(25)19-9-10-28-3)21-24(18(23)27)12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,19,25)
InChIKeyUIOQNVKBQDWYLK-UHFFFAOYSA-N
MW400.40 g/mol
LogP0.15
Rot. Bonds7

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

3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50776388) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID50776388
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCCn1c(=O)c(-c2noc(C(=O)NCCOC)n2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C18H20N6O5/c1-4-23-17(26)13(14-20-16(29-22-14)15(25)19-9-10-28-3)21-24(18(23)27)12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,19,25)
InChIKeyUIOQNVKBQDWYLK-UHFFFAOYSA-N
XLogP0.15
TPSA134.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-[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-[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
3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50776420
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
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-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776252
3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 94074574
3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 94074573
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
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-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 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) is 3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide is CCn1c(=O)c(-c2noc(C(=O)NCCOC)n2)nn(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is UIOQNVKBQDWYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O5/c1-4-23-17(26)13(14-20-16(29-22-14)15(25)19-9-10-28-3)21-24(18(23)27)12-7-5-11(2)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,19,25).
What are the key properties of 3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 0.15, 7 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-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50776388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).