3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one

C14H22N4O — CID 121178194

IUPAC3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCC(C)CC(=O)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C14H22N4O/c1-10(2)7-14(19)17-11-3-4-12(17)9-13(8-11)18-15-5-6-16-18/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyKZHAEJKFHSXRMA-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.02
Rot. Bonds3

About 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one

3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one (PubChem CID 121178194) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
PubChem CID121178194
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCC(C)CC(=O)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C14H22N4O/c1-10(2)7-14(19)17-11-3-4-12(17)9-13(8-11)18-15-5-6-16-18/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyKZHAEJKFHSXRMA-UHFFFAOYSA-N
XLogP2.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-((1R,5S)-3-(2H-1,2,3-triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl)ethanone
CID 119101724
2,2-dimethyl-1-[3-(1H-1,2,3-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 126852236
2-cyclopropyl-1-[3-(1H-1,2,3-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethan-1-one
CID 131701875
4-(fluoromethyl)-1-{1-[2-(2H-1,2,3-triazol-2-yl)ethyl]piperidin-4-yl}pyrrolidin-2-one
CID 126899815
4,4-difluoro-1-{1-[2-(2H-1,2,3-triazol-2-yl)ethyl]pyrrolidine-3-carbonyl}piperidine
CID 165432207
((1R,5S)-3-(2H-1,2,3-triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl)(cyclobutyl)methanone
CID 121019025
8-cyclobutanecarbonyl-3-(1H-1,2,3-triazol-1-yl)-8-azabicyclo[3.2.1]octane
CID 126850581
Tert-butyl 3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172531843
4-(1-pyrrolidin-1-ylethyl)-1-(2H-1,2,3-triazol-2-ylacetyl)piperidine
CID 118766566
1-(3-(2H-1,2,3-triazol-2-yl)pyrrolidin-1-yl)-2-cyclopentylethanone
CID 121019053
1-(4-(3-(2H-1,2,3-triazol-2-yl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 121019076
(3-(1H-1,2,3-triazol-1-yl)pyrrolidin-1-yl)(1-methylpiperidin-4-yl)methanone
CID 121150901

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one (CID 121178194) is 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one is CC(C)CC(=O)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The InChIKey is KZHAEJKFHSXRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-10(2)7-14(19)17-11-3-4-12(17)9-13(8-11)18-15-5-6-16-18/h5-6,10-13H,3-4,7-9H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one has a molecular weight of 262.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one is sourced from PubChem (CID 121178194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).