2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C11H6F3N3OS — CID 103792256

IUPAC2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESN#CCSCc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C11H6F3N3OS/c12-7-3-6(4-8(13)10(7)14)11-16-9(18-17-11)5-19-2-1-15/h3-4H,2,5H2
InChIKeyQDLYRGRSDORMAT-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.91
Rot. Bonds4

About 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 103792256) has the molecular formula C11H6F3N3OS and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID103792256
Molecular FormulaC11H6F3N3OS
Molecular Weight285.25 g/mol
Exact Mass285.02
IUPAC Name2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESN#CCSCc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C11H6F3N3OS/c12-7-3-6(4-8(13)10(7)14)11-16-9(18-17-11)5-19-2-1-15/h3-4H,2,5H2
InChIKeyQDLYRGRSDORMAT-UHFFFAOYSA-N
XLogP2.91
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 104676934
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525240
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463409
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525636
4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349523
2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525403
1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344981
2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 82688095
N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350714

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 103792256) is 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is N#CCSCc1nc(-c2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is QDLYRGRSDORMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3OS/c12-7-3-6(4-8(13)10(7)14)11-16-9(18-17-11)5-19-2-1-15/h3-4H,2,5H2.
What are the key properties of 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 285.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 103792256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).