4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

C12H13N3O2S — CID 83200548

IUPAC4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(Cc2ccncc2)no1
InChIInChI=1S/C12H13N3O2S/c16-10-7-18-6-9(10)12-14-11(15-17-12)5-8-1-3-13-4-2-8/h1-4,9-10,16H,5-7H2
InChIKeyHESAWDBLODHCBE-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.25
Rot. Bonds3

About 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 83200548) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID83200548
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(Cc2ccncc2)no1
InChIInChI=1S/C12H13N3O2S/c16-10-7-18-6-9(10)12-14-11(15-17-12)5-8-1-3-13-4-2-8/h1-4,9-10,16H,5-7H2
InChIKeyHESAWDBLODHCBE-UHFFFAOYSA-N
XLogP1.25
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 83200548) is 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is OC1CSCC1c1nc(Cc2ccncc2)no1.
What is the InChIKey of 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is HESAWDBLODHCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-10-7-18-6-9(10)12-14-11(15-17-12)5-8-1-3-13-4-2-8/h1-4,9-10,16H,5-7H2.
What are the key properties of 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 263.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 83200548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).