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

C21H24N4OS — CID 155532527

IUPAC2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]ethanol
SMILESOCCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C21H24N4OS/c26-12-9-15-1-3-17(4-2-15)20-5-6-21(27-20)18-13-25(23-22-18)19-14-24-10-7-16(19)8-11-24/h1-6,13,16,19,26H,7-12,14H2/t19-/m0/s1
InChIKeyXNVCHGQLJXLORW-IBGZPJMESA-N
MW380.52 g/mol
LogP3.48
Rot. Bonds5

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

2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]ethanol (PubChem CID 155532527) has the molecular formula C21H24N4OS and a molecular weight of 380.52 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]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]ethanol
PubChem CID155532527
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]ethanol
SMILESOCCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C21H24N4OS/c26-12-9-15-1-3-17(4-2-15)20-5-6-21(27-20)18-13-25(23-22-18)19-14-24-10-7-16(19)8-11-24/h1-6,13,16,19,26H,7-12,14H2/t19-/m0/s1
InChIKeyXNVCHGQLJXLORW-IBGZPJMESA-N
XLogP3.48
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]phenyl]ethanol?
The IUPAC name of 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]ethanol (CID 155532527) is 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]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]phenyl]ethanol?
The canonical SMILES for 2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]ethanol is OCCc1ccc(-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]phenyl]ethanol?
The InChIKey is XNVCHGQLJXLORW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4OS/c26-12-9-15-1-3-17(4-2-15)20-5-6-21(27-20)18-13-25(23-22-18)19-14-24-10-7-16(19)8-11-24/h1-6,13,16,19,26H,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]phenyl]ethanol?
2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]ethanol has a molecular weight of 380.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]phenyl]ethanol is sourced from PubChem (CID 155532527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).