3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one

C21H28N4O4 — CID 135859152

IUPAC3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESCCOCCOc1ccc(-c2nnc(CCC(=O)N3CCCCC3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H28N4O4/c1-2-28-14-15-29-17-8-6-16(7-9-17)20-22-21(27)18(23-24-20)10-11-19(26)25-12-4-3-5-13-25/h6-9H,2-5,10-15H2,1H3,(H,22,24,27)
InChIKeyLFDPQURXCJYYAK-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.19
Rot. Bonds9

About 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one

3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one (PubChem CID 135859152) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
PubChem CID135859152
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESCCOCCOc1ccc(-c2nnc(CCC(=O)N3CCCCC3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H28N4O4/c1-2-28-14-15-29-17-8-6-16(7-9-17)20-22-21(27)18(23-24-20)10-11-19(26)25-12-4-3-5-13-25/h6-9H,2-5,10-15H2,1H3,(H,22,24,27)
InChIKeyLFDPQURXCJYYAK-UHFFFAOYSA-N
XLogP2.19
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135868346
ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836789
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859074
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one
CID 135871942
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135871789
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-enylpropanamide
CID 135868327
N-benzyl-3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135859156
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 135859154
ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135872310
3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one
CID 135868389
3-(3-chloro-4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 156601811

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one (CID 135859152) is 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one is CCOCCOc1ccc(-c2nnc(CCC(=O)N3CCCCC3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
The InChIKey is LFDPQURXCJYYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-2-28-14-15-29-17-8-6-16(7-9-17)20-22-21(27)18(23-24-20)10-11-19(26)25-12-4-3-5-13-25/h6-9H,2-5,10-15H2,1H3,(H,22,24,27).
What are the key properties of 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one has a molecular weight of 400.48 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135859152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).