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

C25H30N4O4 — CID 135868306

IUPAC3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3OC)c(=O)[nH]2)cc1
InChIInChI=1S/C25H30N4O4/c1-3-4-17-33-20-11-9-19(10-12-20)24-27-25(31)21(28-29-24)13-14-23(30)26-16-15-18-7-5-6-8-22(18)32-2/h5-12H,3-4,13-17H2,1-2H3,(H,26,30)(H,27,29,31)
InChIKeyIKQRECHWERXHHO-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.31
Rot. Bonds12

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

3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide (PubChem CID 135868306) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
PubChem CID135868306
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3OC)c(=O)[nH]2)cc1
InChIInChI=1S/C25H30N4O4/c1-3-4-17-33-20-11-9-19(10-12-20)24-27-25(31)21(28-29-24)13-14-23(30)26-16-15-18-7-5-6-8-22(18)32-2/h5-12H,3-4,13-17H2,1-2H3,(H,26,30)(H,27,29,31)
InChIKeyIKQRECHWERXHHO-UHFFFAOYSA-N
XLogP3.31
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.31
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-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 135871767
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135871789
N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
CID 135868778
3-[3-(3-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135871939
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-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 135868572
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859131
N-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135872205
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868485

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide (CID 135868306) is 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide is CCCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3OC)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-(2-methoxyphenyl)ethyl]propanamide?
The InChIKey is IKQRECHWERXHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-3-4-17-33-20-11-9-19(10-12-20)24-27-25(31)21(28-29-24)13-14-23(30)26-16-15-18-7-5-6-8-22(18)32-2/h5-12H,3-4,13-17H2,1-2H3,(H,26,30)(H,27,29,31).
What are the key properties of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide has a molecular weight of 450.54 g/mol, XLogP of 3.31, 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-(2-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 135868306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).