3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

C13H19N3O3 — CID 117151991

IUPAC3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
SMILESO=C(O)C1CCCn2c(CC3CCCOC3)nnc21
InChIInChI=1S/C13H19N3O3/c17-13(18)10-4-1-5-16-11(14-15-12(10)16)7-9-3-2-6-19-8-9/h9-10H,1-8H2,(H,17,18)
InChIKeyXDDPBZFKOHMYOC-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.21
Rot. Bonds3

About 3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid (PubChem CID 117151991) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
PubChem CID117151991
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
SMILESO=C(O)C1CCCn2c(CC3CCCOC3)nnc21
InChIInChI=1S/C13H19N3O3/c17-13(18)10-4-1-5-16-11(14-15-12(10)16)7-9-3-2-6-19-8-9/h9-10H,1-8H2,(H,17,18)
InChIKeyXDDPBZFKOHMYOC-UHFFFAOYSA-N
XLogP1.21
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.21
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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
The IUPAC name of 3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid (CID 117151991) is 3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
The canonical SMILES for 3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid is O=C(O)C1CCCn2c(CC3CCCOC3)nnc21.
What is the InChIKey of 3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
The InChIKey is XDDPBZFKOHMYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c17-13(18)10-4-1-5-16-11(14-15-12(10)16)7-9-3-2-6-19-8-9/h9-10H,1-8H2,(H,17,18).
What are the key properties of 3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.21, 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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 117151991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).