3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

C17H12ClN3O2S — CID 42986629

IUPAC3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(COc3ccccc3Cl)o2)c1
InChIInChI=1S/C17H12ClN3O2S/c18-14-6-1-2-7-15(14)22-10-16-20-21-17(23-16)24-11-13-5-3-4-12(8-13)9-19/h1-8H,10-11H2
InChIKeyZQXNBNXKZLAXQJ-UHFFFAOYSA-N
MW357.82 g/mol
LogP4.47
Rot. Bonds6

About 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile

3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 42986629) has the molecular formula C17H12ClN3O2S and a molecular weight of 357.82 g/mol. Its IUPAC name is 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID42986629
Molecular FormulaC17H12ClN3O2S
Molecular Weight357.82 g/mol
Exact Mass357.03
IUPAC Name3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(COc3ccccc3Cl)o2)c1
InChIInChI=1S/C17H12ClN3O2S/c18-14-6-1-2-7-15(14)22-10-16-20-21-17(23-16)24-11-13-5-3-4-12(8-13)9-19/h1-8H,10-11H2
InChIKeyZQXNBNXKZLAXQJ-UHFFFAOYSA-N
XLogP4.47
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 51289641
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060469
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060518
2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 2288974
3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile
CID 78814942
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2482597
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 53495040
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole
CID 3135926
4-[[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 5235340
2-(2,4-dichlorophenyl)-5-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644913
2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92658686
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2622874

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 42986629) is 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(COc3ccccc3Cl)o2)c1.
What is the InChIKey of 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is ZQXNBNXKZLAXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S/c18-14-6-1-2-7-15(14)22-10-16-20-21-17(23-16)24-11-13-5-3-4-12(8-13)9-19/h1-8H,10-11H2.
What are the key properties of 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 357.82 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42986629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).