2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile

C16H9F3N4OS — CID 95921161

IUPAC2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1SCc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C16H9F3N4OS/c17-16(18,19)12-5-1-3-10(7-12)14-22-13(24-23-14)9-25-15-11(8-20)4-2-6-21-15/h1-7H,9H2
InChIKeyPSWGAULOFRPAKG-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.31
Rot. Bonds4

About 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile

2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 95921161) has the molecular formula C16H9F3N4OS and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
PubChem CID95921161
Molecular FormulaC16H9F3N4OS
Molecular Weight362.34 g/mol
Exact Mass362.04
IUPAC Name2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1SCc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C16H9F3N4OS/c17-16(18,19)12-5-1-3-10(7-12)14-22-13(24-23-14)9-25-15-11(8-20)4-2-6-21-15/h1-7H,9H2
InChIKeyPSWGAULOFRPAKG-UHFFFAOYSA-N
XLogP4.31
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
2-(3,5-dimethylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46691356
2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile
CID 47545944
5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30407889
5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95918256
6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 46517024
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18283585
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrazin-2-amine
CID 106678763
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044
5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46508366

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 95921161) is 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile is N#Cc1cccnc1SCc1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is PSWGAULOFRPAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4OS/c17-16(18,19)12-5-1-3-10(7-12)14-22-13(24-23-14)9-25-15-11(8-20)4-2-6-21-15/h1-7H,9H2.
What are the key properties of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 362.34 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 95921161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).