2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol

C21H24N4O2S — CID 155566204

IUPAC2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C21H24N4O2S/c26-11-12-27-17-3-1-16(2-4-17)20-5-6-21(28-20)18-13-25(23-22-18)19-14-24-9-7-15(19)8-10-24/h1-6,13,15,19,26H,7-12,14H2/t19-/m0/s1
InChIKeyKRZKJHXQYBYJJT-IBGZPJMESA-N
MW396.52 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol

2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol (PubChem CID 155566204) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol
PubChem CID155566204
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C21H24N4O2S/c26-11-12-27-17-3-1-16(2-4-17)20-5-6-21(28-20)18-13-25(23-22-18)19-14-24-9-7-15(19)8-10-24/h1-6,13,15,19,26H,7-12,14H2/t19-/m0/s1
InChIKeyKRZKJHXQYBYJJT-IBGZPJMESA-N
XLogP3.31
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol (CID 155566204) is 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol is OCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1.
What is the InChIKey of 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol?
The InChIKey is KRZKJHXQYBYJJT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-11-12-27-17-3-1-16(2-4-17)20-5-6-21(28-20)18-13-25(23-22-18)19-14-24-9-7-15(19)8-10-24/h1-6,13,15,19,26H,7-12,14H2/t19-/m0/s1.
What are the key properties of 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol?
2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol has a molecular weight of 396.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol is sourced from PubChem (CID 155566204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).