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

C16H20N4O — CID 70674993

IUPAC(3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C16H20N4O/c1-21-14-4-2-12(3-5-14)15-10-20(18-17-15)16-11-19-8-6-13(16)7-9-19/h2-5,10,13,16H,6-9,11H2,1H3/t16-/m0/s1
InChIKeyGWBPYTYNJXQZBC-INIZCTEOSA-N
MW284.36 g/mol
LogP2.22
Rot. Bonds3

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

(3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70674993) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70674993
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCOc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIInChI=1S/C16H20N4O/c1-21-14-4-2-12(3-5-14)15-10-20(18-17-15)16-11-19-8-6-13(16)7-9-19/h2-5,10,13,16H,6-9,11H2,1H3/t16-/m0/s1
InChIKeyGWBPYTYNJXQZBC-INIZCTEOSA-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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Related Compounds

(3R)-3-[4-(2-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674999
(3R)-3-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70675109
(3R)-3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70980234
(3R)-3-[4-(3-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943908
3-(4-Hydroxyphenyl-1,2,3-triazol-1-yl)quinuclidine
CID 122553341
1-[(3-Methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole
CID 24789346
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
4-(4-Methoxyphenyl)-1-(naphthalen-2-ylmethyl)triazole
CID 24793540
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol
CID 46902532
(2R,4R,5R)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methoxyphenyl)piperidin-4-ol
CID 46902627
(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methoxyphenyl)piperidin-4-ol
CID 46902732
1-(2-Methoxyphenyl)-4-[4-(4-phenyltriazol-1-yl)butyl]piperazine
CID 72190766

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70674993) is (3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is COc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1.
What is the InChIKey of (3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is GWBPYTYNJXQZBC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N4O/c1-21-14-4-2-12(3-5-14)15-10-20(18-17-15)16-11-19-8-6-13(16)7-9-19/h2-5,10,13,16H,6-9,11H2,1H3/t16-/m0/s1.
What are the key properties of (3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-(4-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-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70674993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).