(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane

C15H18N4 — CID 70674874

IUPAC(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane
SMILESc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C15H18N4/c1-2-4-12(5-3-1)14-10-19(17-16-14)15-11-18-8-6-13(15)7-9-18/h1-5,10,13,15H,6-9,11H2/t15-/m0/s1
InChIKeyNDVMKBNLMALCNS-HNNXBMFYSA-N
MW254.34 g/mol
LogP2.21
Rot. Bonds2

About (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane

(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 70674874) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID70674874
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane
SMILESc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C15H18N4/c1-2-4-12(5-3-1)14-10-19(17-16-14)15-11-18-8-6-13(15)7-9-18/h1-5,10,13,15H,6-9,11H2/t15-/m0/s1
InChIKeyNDVMKBNLMALCNS-HNNXBMFYSA-N
XLogP2.21
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylbenzyl)-4-phenyl-1 h-1,2,3-triazole
CID 14612069
1-methyl-4-phenyl-1H-1,2,3-triazole
CID 11309663
1-Benzyl-4-(4-methyl-5-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219156
1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
1-Benzyl-4-(5-methyl-4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219167
4-Phenyl-1-[(1-phenyltriazol-4-yl)methyl]piperidine
CID 44419066
(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
(3R)-3-[4-(5-phenylthiophen-2-yl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70980788

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane (CID 70674874) is (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane is c1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1.
What is the InChIKey of (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is NDVMKBNLMALCNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N4/c1-2-4-12(5-3-1)14-10-19(17-16-14)15-11-18-8-6-13(15)7-9-18/h1-5,10,13,15H,6-9,11H2/t15-/m0/s1.
What are the key properties of (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane?
(3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 254.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-phenyltriazol-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70674874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).