1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone

C13H21N5O — CID 118789103

IUPAC1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone
SMILESCN(C)C1[C@@H]2CC[C@H]1CN(C(=O)Cn1nccn1)C2
InChIInChI=1S/C13H21N5O/c1-16(2)13-10-3-4-11(13)8-17(7-10)12(19)9-18-14-5-6-15-18/h5-6,10-11,13H,3-4,7-9H2,1-2H3/t10-,11+,13?
InChIKeyLGNLJLWYJYDRDF-QYJAPNMZSA-N
MW263.34 g/mol
LogP0.08
Rot. Bonds3

About 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone

1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone (PubChem CID 118789103) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone
PubChem CID118789103
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone
SMILESCN(C)C1[C@@H]2CC[C@H]1CN(C(=O)Cn1nccn1)C2
InChIInChI=1S/C13H21N5O/c1-16(2)13-10-3-4-11(13)8-17(7-10)12(19)9-18-14-5-6-15-18/h5-6,10-11,13H,3-4,7-9H2,1-2H3/t10-,11+,13?
InChIKeyLGNLJLWYJYDRDF-QYJAPNMZSA-N
XLogP0.08
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone (CID 118789103) is 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone is CN(C)C1[C@@H]2CC[C@H]1CN(C(=O)Cn1nccn1)C2.
What is the InChIKey of 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone?
The InChIKey is LGNLJLWYJYDRDF-QYJAPNMZSA-N. The full InChI is InChI=1S/C13H21N5O/c1-16(2)13-10-3-4-11(13)8-17(7-10)12(19)9-18-14-5-6-15-18/h5-6,10-11,13H,3-4,7-9H2,1-2H3/t10-,11+,13?.
What are the key properties of 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone?
1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone has a molecular weight of 263.34 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 118789103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).