3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide

C22H28N6O4 — CID 53026804

IUPAC3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide
SMILESCCn1c(=O)c(-c2noc(CCC(=O)NCCC(C)C)n2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C22H28N6O4/c1-5-27-21(30)19(25-28(22(27)31)16-8-6-15(4)7-9-16)20-24-18(32-26-20)11-10-17(29)23-13-12-14(2)3/h6-9,14H,5,10-13H2,1-4H3,(H,23,29)
InChIKeyIYHUXBSYLQLYKK-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.87
Rot. Bonds9

About 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide

3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide (PubChem CID 53026804) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide
PubChem CID53026804
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide
SMILESCCn1c(=O)c(-c2noc(CCC(=O)NCCC(C)C)n2)nn(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C22H28N6O4/c1-5-27-21(30)19(25-28(22(27)31)16-8-6-15(4)7-9-16)20-24-18(32-26-20)11-10-17(29)23-13-12-14(2)3/h6-9,14H,5,10-13H2,1-4H3,(H,23,29)
InChIKeyIYHUXBSYLQLYKK-UHFFFAOYSA-N
XLogP1.87
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 53063485
3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-ethylphenyl)propanamide
CID 53063595
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
3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide
CID 53063573
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-(2,4-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
3-[3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)propanamide
CID 53026851
N-(3-methylbutyl)-3-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50832078
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
N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005645
3-[7-ethyl-3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]-N-(3-methylbutyl)propanamide
CID 20961228
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 53005675

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide (CID 53026804) is 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide is CCn1c(=O)c(-c2noc(CCC(=O)NCCC(C)C)n2)nn(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide?
The InChIKey is IYHUXBSYLQLYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-5-27-21(30)19(25-28(22(27)31)16-8-6-15(4)7-9-16)20-24-18(32-26-20)11-10-17(29)23-13-12-14(2)3/h6-9,14H,5,10-13H2,1-4H3,(H,23,29).
What are the key properties of 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide?
3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide has a molecular weight of 440.50 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 53026804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).