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

C22H24N4O — CID 155530137

IUPAC(3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1ccc(COc2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1
InChIInChI=1S/C22H24N4O/c1-2-5-17(6-3-1)16-27-20-8-4-7-19(13-20)21-14-26(24-23-21)22-15-25-11-9-18(22)10-12-25/h1-8,13-14,18,22H,9-12,15-16H2/t22-/m0/s1
InChIKeyVJEPFPRUUZASOL-QFIPXVFZSA-N
MW360.46 g/mol
LogP3.79
Rot. Bonds5

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

(3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155530137) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155530137
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1ccc(COc2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1
InChIInChI=1S/C22H24N4O/c1-2-5-17(6-3-1)16-27-20-8-4-7-19(13-20)21-14-26(24-23-21)22-15-25-11-9-18(22)10-12-25/h1-8,13-14,18,22H,9-12,15-16H2/t22-/m0/s1
InChIKeyVJEPFPRUUZASOL-QFIPXVFZSA-N
XLogP3.79
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3-fluorophenyl)-3-phenylmethoxypyrazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 67458744
(3-phenylmethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150004
(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 122222087
3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 67460046
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(3-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 20815167
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 121190511
1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole
CID 121150232
N-[[6-(3-phenylmethoxyphenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 175646897
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159388
[2-(3-phenylmethoxyphenyl)-4-pyridinyl]methanamine
CID 171365592
[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methanamine
CID 4984676
1-(cyclobuten-1-yl)-3-phenylmethoxybenzene
CID 102186387

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155530137) is (3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is c1ccc(COc2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1.
What is the InChIKey of (3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is VJEPFPRUUZASOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N4O/c1-2-5-17(6-3-1)16-27-20-8-4-7-19(13-20)21-14-26(24-23-21)22-15-25-11-9-18(22)10-12-25/h1-8,13-14,18,22H,9-12,15-16H2/t22-/m0/s1.
What are the key properties of (3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 360.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155530137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).