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

C17H13N3O2S — CID 1280861

IUPAC3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1
InChIInChI=1S/C17H13N3O2S/c1-21-15-7-5-14(6-8-15)16-19-20-17(22-16)23-11-13-4-2-3-12(9-13)10-18/h2-9H,11H2,1H3
InChIKeyRBJPFMLEAKKOLE-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.91
Rot. Bonds5

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

3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 1280861) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID1280861
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1
InChIInChI=1S/C17H13N3O2S/c1-21-15-7-5-14(6-8-15)16-19-20-17(22-16)23-11-13-4-2-3-12(9-13)10-18/h2-9H,11H2,1H3
InChIKeyRBJPFMLEAKKOLE-UHFFFAOYSA-N
XLogP3.91
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 1280861) is 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is RBJPFMLEAKKOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-21-15-7-5-14(6-8-15)16-19-20-17(22-16)23-11-13-4-2-3-12(9-13)10-18/h2-9H,11H2,1H3.
What are the key properties of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 323.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 1280861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).