5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione

C8H4F3N3OS — CID 2746571

IUPAC5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)c1ccc(-c2n[nH]c(=S)o2)nc1
InChIInChI=1S/C8H4F3N3OS/c9-8(10,11)4-1-2-5(12-3-4)6-13-14-7(16)15-6/h1-3H,(H,14,16)
InChIKeyCQVNVBQFNZEMDY-UHFFFAOYSA-N
MW247.20 g/mol
LogP2.81
Rot. Bonds1

About 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione

5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2746571) has the molecular formula C8H4F3N3OS and a molecular weight of 247.20 g/mol. Its IUPAC name is 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID2746571
Molecular FormulaC8H4F3N3OS
Molecular Weight247.20 g/mol
Exact Mass247.00
IUPAC Name5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)c1ccc(-c2n[nH]c(=S)o2)nc1
InChIInChI=1S/C8H4F3N3OS/c9-8(10,11)4-1-2-5(12-3-4)6-13-14-7(16)15-6/h1-3H,(H,14,16)
InChIKeyCQVNVBQFNZEMDY-UHFFFAOYSA-N
XLogP2.81
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione (CID 2746571) is 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione is FC(F)(F)c1ccc(-c2n[nH]c(=S)o2)nc1.
What is the InChIKey of 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CQVNVBQFNZEMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3OS/c9-8(10,11)4-1-2-5(12-3-4)6-13-14-7(16)15-6/h1-3H,(H,14,16).
What are the key properties of 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione?
5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 247.20 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2746571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).