3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

C15H10F3N3OS — CID 135370336

IUPAC3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(SCc3ccccc3)nc2)no1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)14-20-13(21-22-14)11-6-7-12(19-8-11)23-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyYTUWOKLTDSZVGF-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.44
Rot. Bonds4

About 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 135370336) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID135370336
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(SCc3ccccc3)nc2)no1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)14-20-13(21-22-14)11-6-7-12(19-8-11)23-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyYTUWOKLTDSZVGF-UHFFFAOYSA-N
XLogP4.44
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(2-pyridinyl)-
CID 486675
5-[(E)-2-phenylethenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 5348455
5-(Phenylsulfanylmethyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 894766
3-{5-[(Phenylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
CID 895337
2-(5-{[(4-Methylphenyl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 974714
2-{5-[(Phenylthio)methyl]-1,2,4-oxadiazol-3-yl}pyridine
CID 2195556
5-[(4-Methylphenyl)sulfanylmethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 2219801
US9670193, 28 N-benzyl-5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)pyridin-2-amine
CID 71577282
US11066396, Example 463
CID 132258989
3-(5-{[(4-Methylphenyl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 974713
3-(5-{1-[(4-Methylphenyl)sulfanyl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 2977455
4-(5-{1-[(4-Methylphenyl)sulfanyl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 2978114

Frequently Asked Questions

What is the IUPAC name of 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 135370336) is 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is FC(F)(F)c1nc(-c2ccc(SCc3ccccc3)nc2)no1.
What is the InChIKey of 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is YTUWOKLTDSZVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c16-15(17,18)14-20-13(21-22-14)11-6-7-12(19-8-11)23-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 337.33 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-benzylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 135370336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).