3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione

C11H10N4O2S — CID 71664626

IUPAC3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione
SMILESOn1ncc2cc(CCc3nc(=S)o[nH]3)ccc21
InChIInChI=1S/C11H10N4O2S/c16-15-9-3-1-7(5-8(9)6-12-15)2-4-10-13-11(18)17-14-10/h1,3,5-6,16H,2,4H2,(H,13,14,18)
InChIKeyHNEVPFXTJKRBLA-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.10
Rot. Bonds3

About 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione

3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 71664626) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione
PubChem CID71664626
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione
SMILESOn1ncc2cc(CCc3nc(=S)o[nH]3)ccc21
InChIInChI=1S/C11H10N4O2S/c16-15-9-3-1-7(5-8(9)6-12-15)2-4-10-13-11(18)17-14-10/h1,3,5-6,16H,2,4H2,(H,13,14,18)
InChIKeyHNEVPFXTJKRBLA-UHFFFAOYSA-N
XLogP2.10
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione (CID 71664626) is 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione is On1ncc2cc(CCc3nc(=S)o[nH]3)ccc21.
What is the InChIKey of 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is HNEVPFXTJKRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c16-15-9-3-1-7(5-8(9)6-12-15)2-4-10-13-11(18)17-14-10/h1,3,5-6,16H,2,4H2,(H,13,14,18).
What are the key properties of 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione?
3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 262.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxyindazol-5-yl)ethyl]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 71664626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).