3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide

C21H26N4O3 — CID 135859291

IUPAC3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
SMILESC=CCCOc1cccc(-c2nnc(CCC(=O)NC3CCCC3)c(=O)[nH]2)c1
InChIInChI=1S/C21H26N4O3/c1-2-3-13-28-17-10-6-7-15(14-17)20-23-21(27)18(24-25-20)11-12-19(26)22-16-8-4-5-9-16/h2,6-7,10,14,16H,1,3-5,8-9,11-13H2,(H,22,26)(H,23,25,27)
InChIKeyXZWGFNDZHMWNKU-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.78
Rot. Bonds9

About 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide

3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide (PubChem CID 135859291) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
PubChem CID135859291
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
SMILESC=CCCOc1cccc(-c2nnc(CCC(=O)NC3CCCC3)c(=O)[nH]2)c1
InChIInChI=1S/C21H26N4O3/c1-2-3-13-28-17-10-6-7-15(14-17)20-23-21(27)18(24-25-20)11-12-19(26)22-16-8-4-5-9-16/h2,6-7,10,14,16H,1,3-5,8-9,11-13H2,(H,22,26)(H,23,25,27)
InChIKeyXZWGFNDZHMWNKU-UHFFFAOYSA-N
XLogP2.78
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135871905
N-cyclopentyl-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868535
N-cyclopropyl-3-[5-oxo-3-(4-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135859050
ethyl (3R)-1-[3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836931
N-cyclohexyl-3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871818
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
CID 135859663
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871640
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 135859214
ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135871909
3-[3-(3-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135871939
N-butan-2-yl-3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868375
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868385

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide?
The IUPAC name of 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide (CID 135859291) is 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide.
What is the SMILES notation for 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide?
The canonical SMILES for 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide is C=CCCOc1cccc(-c2nnc(CCC(=O)NC3CCCC3)c(=O)[nH]2)c1.
What is the InChIKey of 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide?
The InChIKey is XZWGFNDZHMWNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-3-13-28-17-10-6-7-15(14-17)20-23-21(27)18(24-25-20)11-12-19(26)22-16-8-4-5-9-16/h2,6-7,10,14,16H,1,3-5,8-9,11-13H2,(H,22,26)(H,23,25,27).
What are the key properties of 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide?
3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide has a molecular weight of 382.46 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide is sourced from PubChem (CID 135859291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).