5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione

C7H5N3OS — CID 659750

IUPAC5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccnc2)o1
InChIInChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-2-1-3-8-4-5/h1-4H,(H,10,12)
InChIKeyQBLWWQDTKCIRSW-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.79
Rot. Bonds1

About 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione

5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione (PubChem CID 659750) has the molecular formula C7H5N3OS and a molecular weight of 179.20 g/mol. Its IUPAC name is 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione
PubChem CID659750
Molecular FormulaC7H5N3OS
Molecular Weight179.20 g/mol
Exact Mass179.02
IUPAC Name5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccnc2)o1
InChIInChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-2-1-3-8-4-5/h1-4H,(H,10,12)
InChIKeyQBLWWQDTKCIRSW-UHFFFAOYSA-N
XLogP1.79
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Pyridyl)-1,3,4-oxadiazole-2-thiol
CID 774383
2-(4-Pyridyl)-1,3,4-oxadiazol-5-one
CID 312924
5-(Pyridin-2-yl)-1,3,4-oxadiazole-2(3H)-thione
CID 1485916
5-(Pyridin-3-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one
CID 9793914
5-[5-(Trifluoromethyl)-2-pyridyl]-1,3,4-oxadiazole-2-thiol
CID 2746571
1,3,4-Oxathiazol-2-one, 5-(3-pyridinyl)-
CID 454109
Pyridine, 3-(4,5-dihydro-2-oxazolyl)-
CID 794242
5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione
CID 2746458
5-(2-benzylsulfanyl-3-pyridinyl)-3H-1,3,4-oxadiazole-2-thione
CID 71654571
3-(Vinyloxymethyl)pyridine
CID 12572329
3-(Methoxymethyl)pyridine
CID 338926
3-Hydroxymethyl-5-(4-pyridyl)-1,3,4-oxadiazole-2(3h)-thione
CID 1238721

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione (CID 659750) is 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cccnc2)o1.
What is the InChIKey of 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is QBLWWQDTKCIRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-2-1-3-8-4-5/h1-4H,(H,10,12).
What are the key properties of 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione?
5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 179.20 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 659750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).