3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one

C9H8N4O2S — CID 42896569

IUPAC3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one
SMILESO=C1OCCC1Sc1nc2ncccn2n1
InChIInChI=1S/C9H8N4O2S/c14-7-6(2-5-15-7)16-9-11-8-10-3-1-4-13(8)12-9/h1,3-4,6H,2,5H2
InChIKeyYIBPYQNZOZCZQE-UHFFFAOYSA-N
MW236.26 g/mol
LogP0.53
Rot. Bonds2

About 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one

3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one (PubChem CID 42896569) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one.

Molecular Properties

Compound Name3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one
PubChem CID42896569
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one
SMILESO=C1OCCC1Sc1nc2ncccn2n1
InChIInChI=1S/C9H8N4O2S/c14-7-6(2-5-15-7)16-9-11-8-10-3-1-4-13(8)12-9/h1,3-4,6H,2,5H2
InChIKeyYIBPYQNZOZCZQE-UHFFFAOYSA-N
XLogP0.53
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one?
The IUPAC name of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one (CID 42896569) is 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one.
What is the SMILES notation for 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one?
The canonical SMILES for 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one is O=C1OCCC1Sc1nc2ncccn2n1.
What is the InChIKey of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one?
The InChIKey is YIBPYQNZOZCZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c14-7-6(2-5-15-7)16-9-11-8-10-3-1-4-13(8)12-9/h1,3-4,6H,2,5H2.
What are the key properties of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one?
3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one has a molecular weight of 236.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)oxolan-2-one is sourced from PubChem (CID 42896569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).