2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol

C17H22N4O — CID 127038251

IUPAC2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol
SMILESOCCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C17H22N4O/c22-10-7-13-1-3-14(4-2-13)16-11-21(19-18-16)17-12-20-8-5-15(17)6-9-20/h1-4,11,15,17,22H,5-10,12H2/t17-/m0/s1
InChIKeyFNTLCFQAJSAVEM-KRWDZBQOSA-N
MW298.39 g/mol
LogP1.75
Rot. Bonds4

About 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol

2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol (PubChem CID 127038251) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol
PubChem CID127038251
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol
SMILESOCCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C17H22N4O/c22-10-7-13-1-3-14(4-2-13)16-11-21(19-18-16)17-12-20-8-5-15(17)6-9-20/h1-4,11,15,17,22H,5-10,12H2/t17-/m0/s1
InChIKeyFNTLCFQAJSAVEM-KRWDZBQOSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol with MolForge

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Related Compounds

[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanol
CID 89943657
(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 70674874
(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674996
(s)-3-(4-(4-Fluorophenyl)-1h-1,2,3-triazol-1-yl)quinuclidine
CID 70675110
(3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70981425
3-[4-(4-Fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 77907039
(3R)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943572
[4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]phenyl]methanol
CID 89943592
[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]methanol
CID 89943645
(3R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943718
3-[4-(3-Fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943719
[4-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]phenyl]methanol
CID 89943769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol?
The IUPAC name of 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol (CID 127038251) is 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol.
What is the SMILES notation for 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol?
The canonical SMILES for 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol is OCCc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1.
What is the InChIKey of 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol?
The InChIKey is FNTLCFQAJSAVEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N4O/c22-10-7-13-1-3-14(4-2-13)16-11-21(19-18-16)17-12-20-8-5-15(17)6-9-20/h1-4,11,15,17,22H,5-10,12H2/t17-/m0/s1.
What are the key properties of 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol?
2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol has a molecular weight of 298.39 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]ethanol is sourced from PubChem (CID 127038251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).