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

C20H28N4O4 — CID 135868608

IUPAC3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
SMILESCCOc1ccc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H28N4O4/c1-5-28-16-8-6-14(12-17(16)27-4)19-22-20(26)15(23-24-19)7-9-18(25)21-11-10-13(2)3/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyXAOYVLAKAYHGLY-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.33
Rot. Bonds10

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

3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide (PubChem CID 135868608) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
PubChem CID135868608
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
SMILESCCOc1ccc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H28N4O4/c1-5-28-16-8-6-14(12-17(16)27-4)19-22-20(26)15(23-24-19)7-9-18(25)21-11-10-13(2)3/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyXAOYVLAKAYHGLY-UHFFFAOYSA-N
XLogP2.33
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135871927
3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868728
N-(2-methoxyethyl)-3-[3-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859296
N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872177
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859298
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-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 135872135
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 135868573
3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135872290
N-benzyl-3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872131
3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872140

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide (CID 135868608) is 3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide is CCOc1ccc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide?
The InChIKey is XAOYVLAKAYHGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-5-28-16-8-6-14(12-17(16)27-4)19-22-20(26)15(23-24-19)7-9-18(25)21-11-10-13(2)3/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,21,25)(H,22,24,26).
What are the key properties of 3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide?
3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide has a molecular weight of 388.47 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 135868608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).