4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile

C16H11N3OS — CID 104676807

IUPAC4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(CSc3ccccc3)no2)cc1
InChIInChI=1S/C16H11N3OS/c17-10-12-6-8-13(9-7-12)16-18-15(19-20-16)11-21-14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyJQSSQMFIRZZNOT-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.90
Rot. Bonds4

About 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 104676807) has the molecular formula C16H11N3OS and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID104676807
Molecular FormulaC16H11N3OS
Molecular Weight293.35 g/mol
Exact Mass293.06
IUPAC Name4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(CSc3ccccc3)no2)cc1
InChIInChI=1S/C16H11N3OS/c17-10-12-6-8-13(9-7-12)16-18-15(19-20-16)11-21-14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyJQSSQMFIRZZNOT-UHFFFAOYSA-N
XLogP3.90
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
4-[5-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzonitrile
CID 135029537
4-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526858
[4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanamine
CID 114324949
5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908028
4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104704099
N-hydroxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 76853308
3-[(4-ethoxyphenyl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 55553266
5-(4-methylphenyl)-3-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24667024
4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 65142179
N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 20566334
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104656732

Frequently Asked Questions

What is the IUPAC name of 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 104676807) is 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1ccc(-c2nc(CSc3ccccc3)no2)cc1.
What is the InChIKey of 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is JQSSQMFIRZZNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS/c17-10-12-6-8-13(9-7-12)16-18-15(19-20-16)11-21-14-4-2-1-3-5-14/h1-9H,11H2.
What are the key properties of 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 293.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 104676807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).