[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol

C12H9N3O2S — CID 22300974

IUPAC[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol
SMILESSC(c1cccnc1)c1nnc(-c2ccoc2)o1
InChIInChI=1S/C12H9N3O2S/c18-10(8-2-1-4-13-6-8)12-15-14-11(17-12)9-3-5-16-7-9/h1-7,10,18H
InChIKeyPHERPIMDKLZQAI-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.74
Rot. Bonds3

About [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol

[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol (PubChem CID 22300974) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol.

Molecular Properties

Compound Name[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol
PubChem CID22300974
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol
SMILESSC(c1cccnc1)c1nnc(-c2ccoc2)o1
InChIInChI=1S/C12H9N3O2S/c18-10(8-2-1-4-13-6-8)12-15-14-11(17-12)9-3-5-16-7-9/h1-7,10,18H
InChIKeyPHERPIMDKLZQAI-UHFFFAOYSA-N
XLogP2.74
TPSA64.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol?
The IUPAC name of [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol (CID 22300974) is [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol.
What is the SMILES notation for [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol?
The canonical SMILES for [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol is SC(c1cccnc1)c1nnc(-c2ccoc2)o1.
What is the InChIKey of [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol?
The InChIKey is PHERPIMDKLZQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c18-10(8-2-1-4-13-6-8)12-15-14-11(17-12)9-3-5-16-7-9/h1-7,10,18H.
What are the key properties of [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol?
[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol has a molecular weight of 259.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]-pyridin-3-ylmethanethiol is sourced from PubChem (CID 22300974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).