(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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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).