1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid

C12H9N5O3 — CID 62059425

IUPAC1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cc(=O)n3ccccc3n2)nn1
InChIInChI=1S/C12H9N5O3/c18-11-5-8(13-10-3-1-2-4-17(10)11)6-16-7-9(12(19)20)14-15-16/h1-5,7H,6H2,(H,19,20)
InChIKeyJEDDXHXPOKGXKB-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.03
Rot. Bonds3

About 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid

1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059425) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID62059425
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cc(=O)n3ccccc3n2)nn1
InChIInChI=1S/C12H9N5O3/c18-11-5-8(13-10-3-1-2-4-17(10)11)6-16-7-9(12(19)20)14-15-16/h1-5,7H,6H2,(H,19,20)
InChIKeyJEDDXHXPOKGXKB-UHFFFAOYSA-N
XLogP0.03
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid (CID 62059425) is 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2cc(=O)n3ccccc3n2)nn1.
What is the InChIKey of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is JEDDXHXPOKGXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c18-11-5-8(13-10-3-1-2-4-17(10)11)6-16-7-9(12(19)20)14-15-16/h1-5,7H,6H2,(H,19,20).
What are the key properties of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid?
1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).