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

C14H8F3N3OS — CID 129079494

IUPAC3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(Sc3ccccc3)nc2)no1
InChIInChI=1S/C14H8F3N3OS/c15-14(16,17)13-19-12(20-21-13)9-6-7-11(18-8-9)22-10-4-2-1-3-5-10/h1-8H
InChIKeyJXQGIMQPWRQOQK-UHFFFAOYSA-N
MW323.30 g/mol
LogP4.30
Rot. Bonds3

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

3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 129079494) has the molecular formula C14H8F3N3OS and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID129079494
Molecular FormulaC14H8F3N3OS
Molecular Weight323.30 g/mol
Exact Mass323.03
IUPAC Name3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(Sc3ccccc3)nc2)no1
InChIInChI=1S/C14H8F3N3OS/c15-14(16,17)13-19-12(20-21-13)9-6-7-11(18-8-9)22-10-4-2-1-3-5-10/h1-8H
InChIKeyJXQGIMQPWRQOQK-UHFFFAOYSA-N
XLogP4.30
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{5-[(Phenylthio)methyl]-1,2,4-oxadiazol-3-yl}pyridine
CID 894766
5-(Phenylsulfanylmethyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 895337
2-(5-{[(4-Methylphenyl)thio]methyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 974714
2-{5-[(Phenylthio)methyl]-1,2,4-oxadiazol-3-yl}pyridine
CID 2195556
4-(5-{[(4-Methylphenyl)thio]methyl}-1,2,4-oxadiazol-3-yl)pyridine
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
5-[(4-Methylphenyl)sulfanylmethyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 974713
3-(5-{1-[(4-Methylphenyl)thio]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 2977455
4-(5-{1-[(4-Methylphenyl)thio]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 2978114
3-(4-Tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 2726203
5-Methyl-3-[4-[2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazole
CID 2746073

Frequently Asked Questions

What is the IUPAC name of 3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 129079494) is 3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is FC(F)(F)c1nc(-c2ccc(Sc3ccccc3)nc2)no1.
What is the InChIKey of 3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is JXQGIMQPWRQOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3OS/c15-14(16,17)13-19-12(20-21-13)9-6-7-11(18-8-9)22-10-4-2-1-3-5-10/h1-8H.
What are the key properties of 3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 323.30 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 129079494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).