8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol

C13H15N3O2S — CID 171959827

IUPAC8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc3nncn3c1)C2
InChIInChI=1S/C13H15N3O2S/c17-13(5-10-2-3-11(6-13)19(10)18)9-1-4-12-15-14-8-16(12)7-9/h1,4,7-8,10-11,17H,2-3,5-6H2
InChIKeyPPHGXKCPUMALTR-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.99
Rot. Bonds1

About 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol

8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171959827) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171959827
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc3nncn3c1)C2
InChIInChI=1S/C13H15N3O2S/c17-13(5-10-2-3-11(6-13)19(10)18)9-1-4-12-15-14-8-16(12)7-9/h1,4,7-8,10-11,17H,2-3,5-6H2
InChIKeyPPHGXKCPUMALTR-UHFFFAOYSA-N
XLogP0.99
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171959827) is 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(c1ccc3nncn3c1)C2.
What is the InChIKey of 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is PPHGXKCPUMALTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-13(5-10-2-3-11(6-13)19(10)18)9-1-4-12-15-14-8-16(12)7-9/h1,4,7-8,10-11,17H,2-3,5-6H2.
What are the key properties of 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 277.35 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171959827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).