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

C12H17N3O3 — CID 117153253

IUPAC2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(C3CCOCC3)nn2C1
InChIInChI=1S/C12H17N3O3/c16-12(17)9-1-2-10-13-11(14-15(10)7-9)8-3-5-18-6-4-8/h8-9H,1-7H2,(H,16,17)
InChIKeyJXQDTRXHYXQFEF-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.82
Rot. Bonds2

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

2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid (PubChem CID 117153253) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
PubChem CID117153253
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(C3CCOCC3)nn2C1
InChIInChI=1S/C12H17N3O3/c16-12(17)9-1-2-10-13-11(14-15(10)7-9)8-3-5-18-6-4-8/h8-9H,1-7H2,(H,16,17)
InChIKeyJXQDTRXHYXQFEF-UHFFFAOYSA-N
XLogP0.82
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid?
The IUPAC name of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid (CID 117153253) is 2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid?
The canonical SMILES for 2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nc(C3CCOCC3)nn2C1.
What is the InChIKey of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid?
The InChIKey is JXQDTRXHYXQFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-12(17)9-1-2-10-13-11(14-15(10)7-9)8-3-5-18-6-4-8/h8-9H,1-7H2,(H,16,17).
What are the key properties of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid?
2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 117153253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).