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

C12H10FN3O2S — CID 104676934

IUPAC2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCOc1cc(-c2noc(CSCC#N)n2)ccc1F
InChIInChI=1S/C12H10FN3O2S/c1-17-10-6-8(2-3-9(10)13)12-15-11(18-16-12)7-19-5-4-14/h2-3,6H,5,7H2,1H3
InChIKeyZCXJJANGISSEDT-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.64
Rot. Bonds5

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

2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 104676934) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID104676934
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Name2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCOc1cc(-c2noc(CSCC#N)n2)ccc1F
InChIInChI=1S/C12H10FN3O2S/c1-17-10-6-8(2-3-9(10)13)12-15-11(18-16-12)7-19-5-4-14/h2-3,6H,5,7H2,1H3
InChIKeyZCXJJANGISSEDT-UHFFFAOYSA-N
XLogP2.64
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 103792256
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107922483
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 104880887
N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 107922415
N-[2-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 107922484
4-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700997
2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525240
2-amino-1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114016203
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106526372
4-ethyl-2-(4-fluoro-3-methoxyphenyl)-1,3-thiazole
CID 107923260

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 104676934) is 2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is COc1cc(-c2noc(CSCC#N)n2)ccc1F.
What is the InChIKey of 2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is ZCXJJANGISSEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c1-17-10-6-8(2-3-9(10)13)12-15-11(18-16-12)7-19-5-4-14/h2-3,6H,5,7H2,1H3.
What are the key properties of 2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 104676934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).