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

C15H17FN4 — CID 70675110

IUPAC(3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C15H17FN4/c16-13-3-1-11(2-4-13)14-9-20(18-17-14)15-10-19-7-5-12(15)6-8-19/h1-4,9,12,15H,5-8,10H2/t15-/m1/s1
InChIKeyAGNZBWKVIGAWTQ-OAHLLOKOSA-N
MW272.33 g/mol
LogP2.35
Rot. Bonds2

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

(3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70675110) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is (3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70675110
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name(3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C15H17FN4/c16-13-3-1-11(2-4-13)14-9-20(18-17-14)15-10-19-7-5-12(15)6-8-19/h1-4,9,12,15H,5-8,10H2/t15-/m1/s1
InChIKeyAGNZBWKVIGAWTQ-OAHLLOKOSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70675110) is (3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is Fc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1.
What is the InChIKey of (3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is AGNZBWKVIGAWTQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17FN4/c16-13-3-1-11(2-4-13)14-9-20(18-17-14)15-10-19-7-5-12(15)6-8-19/h1-4,9,12,15H,5-8,10H2/t15-/m1/s1.
What are the key properties of (3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3S)-3-[4-(4-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 (3S)-3-[4-(4-fluorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70675110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).