1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid

C8H5ClN4O3 — CID 168934645

IUPAC1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2cc(Cl)c[nH]c2=O)n1
InChIInChI=1S/C8H5ClN4O3/c9-4-1-5(7(14)10-2-4)13-3-11-6(12-13)8(15)16/h1-3H,(H,10,14)(H,15,16)
InChIKeyJDEKRZCIHNZBBD-UHFFFAOYSA-N
MW240.61 g/mol
LogP0.31
Rot. Bonds2

About 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid

1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 168934645) has the molecular formula C8H5ClN4O3 and a molecular weight of 240.61 g/mol. Its IUPAC name is 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid
PubChem CID168934645
Molecular FormulaC8H5ClN4O3
Molecular Weight240.61 g/mol
Exact Mass240.01
IUPAC Name1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2cc(Cl)c[nH]c2=O)n1
InChIInChI=1S/C8H5ClN4O3/c9-4-1-5(7(14)10-2-4)13-3-11-6(12-13)8(15)16/h1-3H,(H,10,14)(H,15,16)
InChIKeyJDEKRZCIHNZBBD-UHFFFAOYSA-N
XLogP0.31
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid
CID 168934909
1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid
CID 168934669
1-(2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid
CID 168934836
5-chloro-3-(3-methyl-1,2,4-triazol-1-yl)-1H-pyridin-2-one
CID 168934886
1-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazole-3-carboxylic acid
CID 168934979
Methyl 1-[2-(5-amino-2-oxo-1-pyridinyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 81667652

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid (CID 168934645) is 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(-c2cc(Cl)c[nH]c2=O)n1.
What is the InChIKey of 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JDEKRZCIHNZBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O3/c9-4-1-5(7(14)10-2-4)13-3-11-6(12-13)8(15)16/h1-3H,(H,10,14)(H,15,16).
What are the key properties of 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid?
1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 240.61 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 168934645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).