1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid

C11H8N6O3 — CID 62059428

IUPAC1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2nc(-c3ccccn3)no2)nn1
InChIInChI=1S/C11H8N6O3/c18-11(19)8-5-17(16-14-8)6-9-13-10(15-20-9)7-3-1-2-4-12-7/h1-5H,6H2,(H,18,19)
InChIKeyJJWPNBAXKWQVJW-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.47
Rot. Bonds4

About 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid

1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059428) has the molecular formula C11H8N6O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
PubChem CID62059428
Molecular FormulaC11H8N6O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2nc(-c3ccccn3)no2)nn1
InChIInChI=1S/C11H8N6O3/c18-11(19)8-5-17(16-14-8)6-9-13-10(15-20-9)7-3-1-2-4-12-7/h1-5H,6H2,(H,18,19)
InChIKeyJJWPNBAXKWQVJW-UHFFFAOYSA-N
XLogP0.47
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (CID 62059428) is 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2nc(-c3ccccn3)no2)nn1.
What is the InChIKey of 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is JJWPNBAXKWQVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O3/c18-11(19)8-5-17(16-14-8)6-9-13-10(15-20-9)7-3-1-2-4-12-7/h1-5H,6H2,(H,18,19).
What are the key properties of 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).