(1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane

C9H14N4 — CID 97359049

IUPAC(1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane
SMILESc1cn(C2C[C@H]3CC[C@@H](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/t7-,8+,9?
InChIKeyITKAFWORYUYJLA-JVHMLUBASA-N
MW178.24 g/mol
LogP0.73
Rot. Bonds1

About (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane

(1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 97359049) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID97359049
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name(1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane
SMILESc1cn(C2C[C@H]3CC[C@@H](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/t7-,8+,9?
InChIKeyITKAFWORYUYJLA-JVHMLUBASA-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 (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane (CID 97359049) is (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane is c1cn(C2C[C@H]3CC[C@@H](C2)N3)nn1.
What is the InChIKey of (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is ITKAFWORYUYJLA-JVHMLUBASA-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/t7-,8+,9?.
What are the key properties of (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane?
(1S,5R)-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 (1S,5R)-3-(triazol-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 97359049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).