3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole

C9H5F3N2OS — CID 91185299

IUPAC3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Sc1ccc(-c2ncon2)cc1
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)16-7-3-1-6(2-4-7)8-13-5-15-14-8/h1-5H
InChIKeyHQFPYEKEVBANDH-UHFFFAOYSA-N
MW246.21 g/mol
LogP3.35
Rot. Bonds2

About 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole

3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole (PubChem CID 91185299) has the molecular formula C9H5F3N2OS and a molecular weight of 246.21 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole
PubChem CID91185299
Molecular FormulaC9H5F3N2OS
Molecular Weight246.21 g/mol
Exact Mass246.01
IUPAC Name3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Sc1ccc(-c2ncon2)cc1
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)16-7-3-1-6(2-4-7)8-13-5-15-14-8/h1-5H
InChIKeyHQFPYEKEVBANDH-UHFFFAOYSA-N
XLogP3.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole (CID 91185299) is 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)Sc1ccc(-c2ncon2)cc1.
What is the InChIKey of 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is HQFPYEKEVBANDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2OS/c10-9(11,12)16-7-3-1-6(2-4-7)8-13-5-15-14-8/h1-5H.
What are the key properties of 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole?
3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 246.21 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91185299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).