3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide

C24H28N4O4 — CID 135859133

IUPAC3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H28N4O4/c1-2-3-16-31-20-11-9-18(10-12-20)23-26-24(30)21(27-28-23)13-14-22(29)25-15-17-32-19-7-5-4-6-8-19/h4-12H,2-3,13-17H2,1H3,(H,25,29)(H,26,28,30)
InChIKeyHGAIKMQPNCWLGA-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.14
Rot. Bonds12

About 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide

3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide (PubChem CID 135859133) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
PubChem CID135859133
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H28N4O4/c1-2-3-16-31-20-11-9-18(10-12-20)23-26-24(30)21(27-28-23)13-14-22(29)25-15-17-32-19-7-5-4-6-8-19/h4-12H,2-3,13-17H2,1H3,(H,25,29)(H,26,28,30)
InChIKeyHGAIKMQPNCWLGA-UHFFFAOYSA-N
XLogP3.14
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135871789
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135868306
3-[3-(3-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135871939
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 135871767
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868485
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859131
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135872205
N-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-enylpropanamide
CID 135868327
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135859138
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 135859154
3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 135868263

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide?
The IUPAC name of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide (CID 135859133) is 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide.
What is the SMILES notation for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide?
The canonical SMILES for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide is CCCCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide?
The InChIKey is HGAIKMQPNCWLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-2-3-16-31-20-11-9-18(10-12-20)23-26-24(30)21(27-28-23)13-14-22(29)25-15-17-32-19-7-5-4-6-8-19/h4-12H,2-3,13-17H2,1H3,(H,25,29)(H,26,28,30).
What are the key properties of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide?
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide has a molecular weight of 436.51 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide is sourced from PubChem (CID 135859133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).