3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane

C10H16N4 — CID 15669965

IUPAC3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane
SMILESCn1cc(C2CN3CCC2CC3)nn1
InChIInChI=1S/C10H16N4/c1-13-7-10(11-12-13)9-6-14-4-2-8(9)3-5-14/h7-9H,2-6H2,1H3
InChIKeyJPHGBTYFXLVZTG-UHFFFAOYSA-N
MW192.27 g/mol
LogP0.62
Rot. Bonds1

About 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane

3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 15669965) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane
PubChem CID15669965
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane
SMILESCn1cc(C2CN3CCC2CC3)nn1
InChIInChI=1S/C10H16N4/c1-13-7-10(11-12-13)9-6-14-4-2-8(9)3-5-14/h7-9H,2-6H2,1H3
InChIKeyJPHGBTYFXLVZTG-UHFFFAOYSA-N
XLogP0.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane (CID 15669965) is 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane is Cn1cc(C2CN3CCC2CC3)nn1.
What is the InChIKey of 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is JPHGBTYFXLVZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c1-13-7-10(11-12-13)9-6-14-4-2-8(9)3-5-14/h7-9H,2-6H2,1H3.
What are the key properties of 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane?
3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 192.27 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 15669965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).