3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C13H15N3O3 — CID 117140261

IUPAC3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nnc(CC3CCCOC3)n2c1
InChIInChI=1S/C13H15N3O3/c17-13(18)10-3-4-11-14-15-12(16(11)7-10)6-9-2-1-5-19-8-9/h3-4,7,9H,1-2,5-6,8H2,(H,17,18)
InChIKeyKBQQIDWREFDUPO-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.40
Rot. Bonds3

About 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 117140261) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID117140261
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nnc(CC3CCCOC3)n2c1
InChIInChI=1S/C13H15N3O3/c17-13(18)10-3-4-11-14-15-12(16(11)7-10)6-9-2-1-5-19-8-9/h3-4,7,9H,1-2,5-6,8H2,(H,17,18)
InChIKeyKBQQIDWREFDUPO-UHFFFAOYSA-N
XLogP1.40
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 117140261) is 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1ccc2nnc(CC3CCCOC3)n2c1.
What is the InChIKey of 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is KBQQIDWREFDUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c17-13(18)10-3-4-11-14-15-12(16(11)7-10)6-9-2-1-5-19-8-9/h3-4,7,9H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 117140261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).