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

C17H22N4O2 — CID 127039259

IUPAC2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C17H22N4O2/c22-9-10-23-15-3-1-13(2-4-15)16-11-21(19-18-16)17-12-20-7-5-14(17)6-8-20/h1-4,11,14,17,22H,5-10,12H2/t17-/m0/s1
InChIKeyYUIUELPKHRCIRC-KRWDZBQOSA-N
MW314.39 g/mol
LogP1.58
Rot. Bonds5

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

2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol (PubChem CID 127039259) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol
PubChem CID127039259
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C17H22N4O2/c22-9-10-23-15-3-1-13(2-4-15)16-11-21(19-18-16)17-12-20-7-5-14(17)6-8-20/h1-4,11,14,17,22H,5-10,12H2/t17-/m0/s1
InChIKeyYUIUELPKHRCIRC-KRWDZBQOSA-N
XLogP1.58
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol (CID 127039259) is 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol is OCCOc1ccc(-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]phenoxy]ethanol?
The InChIKey is YUIUELPKHRCIRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-9-10-23-15-3-1-13(2-4-15)16-11-21(19-18-16)17-12-20-7-5-14(17)6-8-20/h1-4,11,14,17,22H,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]phenoxy]ethanol?
2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol has a molecular weight of 314.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]phenoxy]ethanol is sourced from PubChem (CID 127039259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).