3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide

C15H17N5O5 — CID 135439786

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C15H17N5O5/c1-2-25-12-7-9(3-5-11(12)21)8-16-19-13(22)6-4-10-14(23)17-15(24)20-18-10/h3,5,7-8,21H,2,4,6H2,1H3,(H,19,22)(H2,17,20,23,24)/b16-8+
InChIKeySYZCXZMJNCGBHL-LZYBPNLTSA-N
MW347.33 g/mol
LogP-0.35
Rot. Bonds7

About 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135439786) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135439786
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C15H17N5O5/c1-2-25-12-7-9(3-5-11(12)21)8-16-19-13(22)6-4-10-14(23)17-15(24)20-18-10/h3,5,7-8,21H,2,4,6H2,1H3,(H,19,22)(H2,17,20,23,24)/b16-8+
InChIKeySYZCXZMJNCGBHL-LZYBPNLTSA-N
XLogP-0.35
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135616073
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]cyclopentanecarbohydrazide
CID 135647873
N'-[(1E)-(3,4-dimethoxyphenyl)methylene]-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanohydrazide
CID 6865289
3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]propanohydrazide
CID 135412038
N'-(3-ethoxy-2-hydroxybenzylidene)-2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetohydrazide
CID 135455139
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135521447
(E)-N'-(4-hydroxy-3-methoxybenzylidene)-2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetohydrazide
CID 135437779
N,N'-bis[(3-hydroxy-4-methoxyphenyl)methylideneamino]pentanediamide
CID 267046
N,N'-bis[(3-ethoxy-4-hydroxyphenyl)methylideneamino]pentanediamide
CID 267067
3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1Z)-(3-methoxy-4-propoxyphenyl)methylene]propanohydrazide
CID 5542629
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 6865281
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135412036

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide (CID 135439786) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide is CCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is SYZCXZMJNCGBHL-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-2-25-12-7-9(3-5-11(12)21)8-16-19-13(22)6-4-10-14(23)17-15(24)20-18-10/h3,5,7-8,21H,2,4,6H2,1H3,(H,19,22)(H2,17,20,23,24)/b16-8+.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 347.33 g/mol, XLogP of -0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135439786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).