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

C8H4F3N3OS — CID 139919806

IUPAC3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione
SMILESFC(F)(F)c1ccncc1-c1nc(=S)o[nH]1
InChIInChI=1S/C8H4F3N3OS/c9-8(10,11)5-1-2-12-3-4(5)6-13-7(16)15-14-6/h1-3H,(H,13,14,16)
InChIKeyJXBLUPLDGTZUCB-UHFFFAOYSA-N
MW247.20 g/mol
LogP2.81
Rot. Bonds1

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

3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 139919806) has the molecular formula C8H4F3N3OS and a molecular weight of 247.20 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione
PubChem CID139919806
Molecular FormulaC8H4F3N3OS
Molecular Weight247.20 g/mol
Exact Mass247.00
IUPAC Name3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione
SMILESFC(F)(F)c1ccncc1-c1nc(=S)o[nH]1
InChIInChI=1S/C8H4F3N3OS/c9-8(10,11)5-1-2-12-3-4(5)6-13-7(16)15-14-6/h1-3H,(H,13,14,16)
InChIKeyJXBLUPLDGTZUCB-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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Related Compounds

2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
CID 106522562
6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-2-thione
CID 106522532
4-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyridazine-6-thione
CID 106522555
3-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyridazin-6-one
CID 106522536
2-fluoro-5-[4-(trifluoromethyl)-3-pyridinyl]pyridine
CID 169408045
3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
CID 15957284
2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
CID 69499454
3-(4-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine
CID 102824580
3-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazine
CID 168913034
4-[4-(trifluoromethyl)-3-pyridinyl]benzaldehyde
CID 102708678
4-(trifluoromethyl)pyridin-3-ol
CID 25210497
4-propyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole
CID 20580531

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione (CID 139919806) is 3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione is FC(F)(F)c1ccncc1-c1nc(=S)o[nH]1.
What is the InChIKey of 3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is JXBLUPLDGTZUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3OS/c9-8(10,11)5-1-2-12-3-4(5)6-13-7(16)15-14-6/h1-3H,(H,13,14,16).
What are the key properties of 3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione?
3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-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 3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 139919806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).