2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile

C12H11N3O3S — CID 7534211

IUPAC2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-c2nnc(SCC#N)o2)c(OC)c1
InChIInChI=1S/C12H11N3O3S/c1-16-8-3-4-9(10(7-8)17-2)11-14-15-12(18-11)19-6-5-13/h3-4,7H,6H2,1-2H3
InChIKeyNBAFIGVTORISOY-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.37
Rot. Bonds5

About 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile

2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 7534211) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID7534211
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-c2nnc(SCC#N)o2)c(OC)c1
InChIInChI=1S/C12H11N3O3S/c1-16-8-3-4-9(10(7-8)17-2)11-14-15-12(18-11)19-6-5-13/h3-4,7H,6H2,1-2H3
InChIKeyNBAFIGVTORISOY-UHFFFAOYSA-N
XLogP2.37
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile
CID 17484207
2-(2,4-dimethoxyphenyl)-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 47073144
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 9067334
2-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7648148
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1172941
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 7661411
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 24661659
N-[(2S)-butan-2-yl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661344
1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7534438
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7661386
S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate
CID 9067347
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (CID 7534211) is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is COc1ccc(-c2nnc(SCC#N)o2)c(OC)c1.
What is the InChIKey of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is NBAFIGVTORISOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-16-8-3-4-9(10(7-8)17-2)11-14-15-12(18-11)19-6-5-13/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 277.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 7534211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).