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

C14H15N5O5 — CID 135412038

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)c1O
InChIInChI=1S/C14H15N5O5/c1-24-10-4-2-3-8(12(10)21)7-15-18-11(20)6-5-9-13(22)16-14(23)19-17-9/h2-4,7,21H,5-6H2,1H3,(H,18,20)(H2,16,19,22,23)/b15-7+
InChIKeyVEABPVKLBGUCJT-VIZOYTHASA-N
MW333.30 g/mol
LogP-0.74
Rot. Bonds6

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135412038) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID135412038
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)c1O
InChIInChI=1S/C14H15N5O5/c1-24-10-4-2-3-8(12(10)21)7-15-18-11(20)6-5-9-13(22)16-14(23)19-17-9/h2-4,7,21H,5-6H2,1H3,(H,18,20)(H2,16,19,22,23)/b15-7+
InChIKeyVEABPVKLBGUCJT-VIZOYTHASA-N
XLogP-0.74
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-[(2E)-2-(2-hydroxy-3-methoxybenzylidene)hydrazinyl]pyrimidin-2(1H)-one
CID 135614898
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]-6-oxo-1,6-dihydropyridazine-3-carbohydrazide
CID 135650553
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135517100
N'-[(1E)-(3,4-dimethoxyphenyl)methylene]-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanohydrazide
CID 6865289
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-hydroxy-5-methyl-4H-pyrazol-4-yl)acetohydrazide
CID 135438957
3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]propanohydrazide
CID 135439786
N'-(3-ethoxy-2-hydroxybenzylidene)-2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetohydrazide
CID 135455139
N'-[(Z)-(2-Hydroxy-3-methoxyphenyl)methylidene]-4-methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carbohydrazide
CID 135497932
3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 135501956
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
1-cyclohexyl-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135676379

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135412038) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)c1O.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is VEABPVKLBGUCJT-VIZOYTHASA-N. The full InChI is InChI=1S/C14H15N5O5/c1-24-10-4-2-3-8(12(10)21)7-15-18-11(20)6-5-9-13(22)16-14(23)19-17-9/h2-4,7,21H,5-6H2,1H3,(H,18,20)(H2,16,19,22,23)/b15-7+.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 333.30 g/mol, XLogP of -0.74, 6 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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135412038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).