3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane

C13H22N4 — CID 118230665

IUPAC3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CCC(C1)C2n1cnnc1
InChIInChI=1S/C13H22N4/c1-13(2,3)17-6-10-4-5-11(7-17)12(10)16-8-14-15-9-16/h8-12H,4-7H2,1-3H3
InChIKeyAASULOXZVDXGGU-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.96
Rot. Bonds1

About 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane

3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane (PubChem CID 118230665) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane
PubChem CID118230665
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CCC(C1)C2n1cnnc1
InChIInChI=1S/C13H22N4/c1-13(2,3)17-6-10-4-5-11(7-17)12(10)16-8-14-15-9-16/h8-12H,4-7H2,1-3H3
InChIKeyAASULOXZVDXGGU-UHFFFAOYSA-N
XLogP1.96
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane (CID 118230665) is 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane is CC(C)(C)N1CC2CCC(C1)C2n1cnnc1.
What is the InChIKey of 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane?
The InChIKey is AASULOXZVDXGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-13(2,3)17-6-10-4-5-11(7-17)12(10)16-8-14-15-9-16/h8-12H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane?
3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane has a molecular weight of 234.35 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-(1,2,4-triazol-4-yl)-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 118230665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).