3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane

C9H14N4 — CID 72716687

IUPAC3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane
SMILESc1cn(C2CC3CCC(C2)N3)nn1
InChIInChI=1S/C9H14N4/c1-2-8-6-9(5-7(1)11-8)13-4-3-10-12-13/h3-4,7-9,11H,1-2,5-6H2
InChIKeyITKAFWORYUYJLA-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.73
Rot. Bonds1

About 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane

3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 72716687) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID72716687
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane
SMILESc1cn(C2CC3CCC(C2)N3)nn1
InChIInChI=1S/C9H14N4/c1-2-8-6-9(5-7(1)11-8)13-4-3-10-12-13/h3-4,7-9,11H,1-2,5-6H2
InChIKeyITKAFWORYUYJLA-UHFFFAOYSA-N
XLogP0.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane (CID 72716687) is 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane is c1cn(C2CC3CCC(C2)N3)nn1.
What is the InChIKey of 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is ITKAFWORYUYJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-2-8-6-9(5-7(1)11-8)13-4-3-10-12-13/h3-4,7-9,11H,1-2,5-6H2.
What are the key properties of 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane?
3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 178.24 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 72716687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).