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

C16H20N4O — CID 70674999

IUPAC(3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1
InChIInChI=1S/C16H20N4O/c1-21-16-5-3-2-4-13(16)14-10-20(18-17-14)15-11-19-8-6-12(15)7-9-19/h2-5,10,12,15H,6-9,11H2,1H3/t15-/m0/s1
InChIKeyWMZMGBACYRYVMT-HNNXBMFYSA-N
MW284.36 g/mol
LogP2.22
Rot. Bonds3

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

(3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70674999) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70674999
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1
InChIInChI=1S/C16H20N4O/c1-21-16-5-3-2-4-13(16)14-10-20(18-17-14)15-11-19-8-6-12(15)7-9-19/h2-5,10,12,15H,6-9,11H2,1H3/t15-/m0/s1
InChIKeyWMZMGBACYRYVMT-HNNXBMFYSA-N
XLogP2.22
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70674999) is (3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is COc1ccccc1-c1cn([C@H]2CN3CCC2CC3)nn1.
What is the InChIKey of (3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is WMZMGBACYRYVMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-21-16-5-3-2-4-13(16)14-10-20(18-17-14)15-11-19-8-6-12(15)7-9-19/h2-5,10,12,15H,6-9,11H2,1H3/t15-/m0/s1.
What are the key properties of (3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 284.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70674999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).