(3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane

C15H17FN4 — CID 70981425

IUPAC(3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1
InChIInChI=1S/C15H17FN4/c16-13-4-2-1-3-12(13)14-9-20(18-17-14)15-10-19-7-5-11(15)6-8-19/h1-4,9,11,15H,5-8,10H2/t15-/m0/s1
InChIKeyWRCUUOXERDRINO-HNNXBMFYSA-N
MW272.33 g/mol
LogP2.35
Rot. Bonds2

About (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70981425) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70981425
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name(3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1
InChIInChI=1S/C15H17FN4/c16-13-4-2-1-3-12(13)14-9-20(18-17-14)15-10-19-7-5-11(15)6-8-19/h1-4,9,11,15H,5-8,10H2/t15-/m0/s1
InChIKeyWRCUUOXERDRINO-HNNXBMFYSA-N
XLogP2.35
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-phenyl-1H-1,2,3-triazole
CID 11309663
1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 70674874
(3R)-3-(4-pyridin-4-yltriazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 70674995
(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674996
(3R)-3-[4-(6-fluoro-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70675000
(s)-3-(4-(4-Fluorophenyl)-1h-1,2,3-triazol-1-yl)quinuclidine
CID 70675110
(3R)-3-[4-[3-(6-fluoro-3-pyridinyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70980593
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
(3R)-3-[4-(4-chlorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943578
(3R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943718

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70981425) is (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is Fc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1.
What is the InChIKey of (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is WRCUUOXERDRINO-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17FN4/c16-13-4-2-1-3-12(13)14-9-20(18-17-14)15-10-19-7-5-11(15)6-8-19/h1-4,9,11,15H,5-8,10H2/t15-/m0/s1.
What are the key properties of (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 272.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70981425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).