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

C16H13N5O4 — CID 687658

IUPAC2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)NN=Cc1c(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)
InChIKeySQGCPNYRAGYYMA-UHFFFAOYSA-N
MW339.31 g/mol
LogP0.01
Rot. Bonds4

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

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 687658) 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-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID687658
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)NN=Cc1c(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)
InChIKeySQGCPNYRAGYYMA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 687658) is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is O=C(Cc1n[nH]c(=O)[nH]c1=O)NN=Cc1c(O)ccc2ccccc12.
What is the InChIKey of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is SQGCPNYRAGYYMA-UHFFFAOYSA-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).
What are the key properties of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(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-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 687658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).