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

C22H23N5O3 — CID 135868385

IUPAC3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESC=CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H23N5O3/c1-2-3-14-30-18-9-7-16(8-10-18)21-25-22(29)19(26-27-21)11-12-20(28)24-15-17-6-4-5-13-23-17/h2,4-10,13H,1,3,11-12,14-15H2,(H,24,28)(H,25,27,29)
InChIKeyRHAKQVRFOUHTQL-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.43
Rot. Bonds10

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

3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 135868385) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID135868385
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESC=CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H23N5O3/c1-2-3-14-30-18-9-7-16(8-10-18)21-25-22(29)19(26-27-21)11-12-20(28)24-15-17-6-4-5-13-23-17/h2,4-10,13H,1,3,11-12,14-15H2,(H,24,28)(H,25,27,29)
InChIKeyRHAKQVRFOUHTQL-UHFFFAOYSA-N
XLogP2.43
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[3-(4-butan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868335
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871640
3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135859676
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 135859214
N-butan-2-yl-3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868375
3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868713
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135872205
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-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-enylpropanamide
CID 135868327
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
3-(4-but-3-enoxyphenyl)-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868382
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135871789

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 135868385) is 3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide is C=CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is RHAKQVRFOUHTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-2-3-14-30-18-9-7-16(8-10-18)21-25-22(29)19(26-27-21)11-12-20(28)24-15-17-6-4-5-13-23-17/h2,4-10,13H,1,3,11-12,14-15H2,(H,24,28)(H,25,27,29).
What are the key properties of 3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 405.46 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 135868385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).