1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid

C8H6N4O3 — CID 168934669

IUPAC1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ccc(=O)[nH]c2)n1
InChIInChI=1S/C8H6N4O3/c13-6-2-1-5(3-9-6)12-4-10-7(11-12)8(14)15/h1-4H,(H,9,13)(H,14,15)
InChIKeyPXUDUFKQRULITJ-UHFFFAOYSA-N
MW206.16 g/mol
LogP-0.35
Rot. Bonds2

About 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid

1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 168934669) has the molecular formula C8H6N4O3 and a molecular weight of 206.16 g/mol. Its IUPAC name is 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid
PubChem CID168934669
Molecular FormulaC8H6N4O3
Molecular Weight206.16 g/mol
Exact Mass206.04
IUPAC Name1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ccc(=O)[nH]c2)n1
InChIInChI=1S/C8H6N4O3/c13-6-2-1-5(3-9-6)12-4-10-7(11-12)8(14)15/h1-4H,(H,9,13)(H,14,15)
InChIKeyPXUDUFKQRULITJ-UHFFFAOYSA-N
XLogP-0.35
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid (CID 168934669) is 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(-c2ccc(=O)[nH]c2)n1.
What is the InChIKey of 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PXUDUFKQRULITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O3/c13-6-2-1-5(3-9-6)12-4-10-7(11-12)8(14)15/h1-4H,(H,9,13)(H,14,15).
What are the key properties of 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid?
1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 206.16 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 168934669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).