4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile

C14H14FN3OS — CID 106525631

IUPAC4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(CSc2cccc(F)c2)no1
InChIInChI=1S/C14H14FN3OS/c1-10(4-3-7-16)14-17-13(18-19-14)9-20-12-6-2-5-11(15)8-12/h2,5-6,8,10H,3-4,9H2,1H3
InChIKeyRXHFZYKKHCHOCF-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.91
Rot. Bonds6

About 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile

4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile (PubChem CID 106525631) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile.

Molecular Properties

Compound Name4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
PubChem CID106525631
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(CSc2cccc(F)c2)no1
InChIInChI=1S/C14H14FN3OS/c1-10(4-3-7-16)14-17-13(18-19-14)9-20-12-6-2-5-11(15)8-12/h2,5-6,8,10H,3-4,9H2,1H3
InChIKeyRXHFZYKKHCHOCF-UHFFFAOYSA-N
XLogP3.91
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66073373
(1S)-3-amino-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837059
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 66071503
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106525633
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525636
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106524258
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66069962
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111954
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66067659
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 66067859
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile?
The IUPAC name of 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile (CID 106525631) is 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile.
What is the SMILES notation for 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile?
The canonical SMILES for 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile is CC(CCC#N)c1nc(CSc2cccc(F)c2)no1.
What is the InChIKey of 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile?
The InChIKey is RXHFZYKKHCHOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-10(4-3-7-16)14-17-13(18-19-14)9-20-12-6-2-5-11(15)8-12/h2,5-6,8,10H,3-4,9H2,1H3.
What are the key properties of 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile?
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile has a molecular weight of 291.35 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentanenitrile is sourced from PubChem (CID 106525631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).