[5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol

C17H22N4O — CID 139600774

IUPAC[5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESOCC1CC2CCN1CC2c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H22N4O/c22-12-15-8-14-6-7-20(15)10-16(14)17-11-21(19-18-17)9-13-4-2-1-3-5-13/h1-5,11,14-16,22H,6-10,12H2
InChIKeyIYEFDCIUQZOKFX-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.50
Rot. Bonds4

About [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol

[5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 139600774) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name[5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID139600774
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name[5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESOCC1CC2CCN1CC2c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H22N4O/c22-12-15-8-14-6-7-20(15)10-16(14)17-11-21(19-18-17)9-13-4-2-1-3-5-13/h1-5,11,14-16,22H,6-10,12H2
InChIKeyIYEFDCIUQZOKFX-UHFFFAOYSA-N
XLogP1.50
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 139600774) is [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol is OCC1CC2CCN1CC2c1cn(Cc2ccccc2)nn1.
What is the InChIKey of [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is IYEFDCIUQZOKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c22-12-15-8-14-6-7-20(15)10-16(14)17-11-21(19-18-17)9-13-4-2-1-3-5-13/h1-5,11,14-16,22H,6-10,12H2.
What are the key properties of [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
[5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 298.39 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 139600774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).