5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H18N6O — CID 61233513

IUPAC5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNC1CC2CCC(C1)N2Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C13H18N6O/c14-8-3-10-1-2-11(4-8)18(10)6-9-5-12(20)19-13(17-9)15-7-16-19/h5,7-8,10-11H,1-4,6,14H2,(H,15,16,17)
InChIKeyKCKWVHXPDXTDBK-UHFFFAOYSA-N
MW274.33 g/mol
LogP-0.13
Rot. Bonds2

About 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 61233513) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID61233513
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNC1CC2CCC(C1)N2Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C13H18N6O/c14-8-3-10-1-2-11(4-8)18(10)6-9-5-12(20)19-13(17-9)15-7-16-19/h5,7-8,10-11H,1-4,6,14H2,(H,15,16,17)
InChIKeyKCKWVHXPDXTDBK-UHFFFAOYSA-N
XLogP-0.13
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 61233513) is 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is NC1CC2CCC(C1)N2Cc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KCKWVHXPDXTDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c14-8-3-10-1-2-11(4-8)18(10)6-9-5-12(20)19-13(17-9)15-7-16-19/h5,7-8,10-11H,1-4,6,14H2,(H,15,16,17).
What are the key properties of 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 274.33 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 61233513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).