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

C16H13N5O4 — CID 135412032

IUPAC2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+
InChIKeySQGCPNYRAGYYMA-CAOOACKPSA-N
MW339.31 g/mol
LogP0.01
Rot. Bonds4

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

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 135412032) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID135412032
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+
InChIKeySQGCPNYRAGYYMA-CAOOACKPSA-N
XLogP0.01
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.01
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'-(3-hydroxybenzylidene)acetohydrazide
CID 6865279
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135510947
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
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
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
2-Hydroxy-1-naphthaldehyde (5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412112

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 135412032) is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is SQGCPNYRAGYYMA-CAOOACKPSA-N. The full InChI is InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+.
What are the key properties of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 339.31 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 135412032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).