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

C17H15N5O4 — CID 135454335

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C17H15N5O4/c23-14-7-5-10-3-1-2-4-11(10)12(14)9-18-21-15(24)8-6-13-16(25)19-17(26)22-20-13/h1-5,7,9,23H,6,8H2,(H,21,24)(H2,19,22,25,26)/b18-9+
InChIKeyOGLGCFWKUYFMRE-GIJQJNRQSA-N
MW353.34 g/mol
LogP0.40
Rot. Bonds5

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 135454335) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
PubChem CID135454335
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C17H15N5O4/c23-14-7-5-10-3-1-2-4-11(10)12(14)9-18-21-15(24)8-6-13-16(25)19-17(26)22-20-13/h1-5,7,9,23H,6,8H2,(H,21,24)(H2,19,22,25,26)/b18-9+
InChIKeyOGLGCFWKUYFMRE-GIJQJNRQSA-N
XLogP0.40
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135412032
4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135436158
N'-[(E)-(2-hydroxy-1-naphthyl)methylidene]-2-(5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetohydrazide
CID 135685497
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]pentanamide
CID 135509648
1-(Adamantan-1-YL)-3-[(E)-[(2-hydroxynaphthalen-1-YL)methylidene]amino]urea
CID 135541784
3-benzyl-4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135509212
3-ethyl-4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135493982
N'-((2-Hydroxy-1-naphthyl)methylene)cyclohexanecarbohydrazide
CID 135533780
5-ethyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methylimidazolidine-2,4-dione
CID 135606447
1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136851183
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N'-[(2-oxo-1-naphthalenylidene)methyl]acetohydrazide
CID 687658
(E)-3-(2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinyl)-6-methyl-1,2,4-triazin-5-ol
CID 135412047

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (CID 135454335) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The InChIKey is OGLGCFWKUYFMRE-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N5O4/c23-14-7-5-10-3-1-2-4-11(10)12(14)9-18-21-15(24)8-6-13-16(25)19-17(26)22-20-13/h1-5,7,9,23H,6,8H2,(H,21,24)(H2,19,22,25,26)/b18-9+.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 353.34 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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-hydroxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 135454335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).