4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol

C15H18N4O — CID 155522758

IUPAC4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol
SMILESOc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C15H18N4O/c20-13-3-1-11(2-4-13)14-9-19(17-16-14)15-10-18-7-5-12(15)6-8-18/h1-4,9,12,15,20H,5-8,10H2/t15-/m1/s1
InChIKeyZRCMYKLGYHVJGO-OAHLLOKOSA-N
MW270.34 g/mol
LogP1.92
Rot. Bonds2

About 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol

4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol (PubChem CID 155522758) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol.

Molecular Properties

Compound Name4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol
PubChem CID155522758
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol
SMILESOc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C15H18N4O/c20-13-3-1-11(2-4-13)14-9-19(17-16-14)15-10-18-7-5-12(15)6-8-18/h1-4,9,12,15,20H,5-8,10H2/t15-/m1/s1
InChIKeyZRCMYKLGYHVJGO-OAHLLOKOSA-N
XLogP1.92
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674993
(3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674999
[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]methanol
CID 89943645
(3R)-3-[4-(3-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943908
3-(4-Hydroxyphenyl-1,2,3-triazol-1-yl)quinuclidine
CID 122553341
2-[4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenoxy]ethanol
CID 127039259
(3R)-3-[4-[4-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 127042193
4-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol
CID 155547626
4-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]phenol
CID 162643471
4-(1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenol
CID 52941336
4-[1-(Pyridin-2-ylmethyl)triazol-4-yl]phenol
CID 52942555
4-[1-(Pyridin-3-ylmethyl)triazol-4-yl]phenol
CID 52942562

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol?
The IUPAC name of 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol (CID 155522758) is 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol.
What is the SMILES notation for 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol?
The canonical SMILES for 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol is Oc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1.
What is the InChIKey of 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol?
The InChIKey is ZRCMYKLGYHVJGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18N4O/c20-13-3-1-11(2-4-13)14-9-19(17-16-14)15-10-18-7-5-12(15)6-8-18/h1-4,9,12,15,20H,5-8,10H2/t15-/m1/s1.
What are the key properties of 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol?
4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol has a molecular weight of 270.34 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenol is sourced from PubChem (CID 155522758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).