[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C14H17N5O2 — CID 163317219

IUPAC[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1[C@@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C14H17N5O2/c20-11-7-9-3-1-4-10(8-11)19(9)13(21)12-16-14-15-5-2-6-18(14)17-12/h2,5-6,9-11,20H,1,3-4,7-8H2/t9-,10+,11?
InChIKeyDNHOZAAFYCQHKQ-ZACCUICWSA-N
MW287.32 g/mol
LogP0.64
Rot. Bonds1

About [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 163317219) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID163317219
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1[C@@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C14H17N5O2/c20-11-7-9-3-1-4-10(8-11)19(9)13(21)12-16-14-15-5-2-6-18(14)17-12/h2,5-6,9-11,20H,1,3-4,7-8H2/t9-,10+,11?
InChIKeyDNHOZAAFYCQHKQ-ZACCUICWSA-N
XLogP0.64
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 163317219) is [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is O=C(c1nc2ncccn2n1)N1[C@@H]2CCC[C@H]1CC(O)C2.
What is the InChIKey of [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is DNHOZAAFYCQHKQ-ZACCUICWSA-N. The full InChI is InChI=1S/C14H17N5O2/c20-11-7-9-3-1-4-10(8-11)19(9)13(21)12-16-14-15-5-2-6-18(14)17-12/h2,5-6,9-11,20H,1,3-4,7-8H2/t9-,10+,11?.
What are the key properties of [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 287.32 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 163317219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).