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

C14H13N3O2S — CID 104693249

IUPAC3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(C2CSCCO2)no1
InChIInChI=1S/C14H13N3O2S/c1-9-6-10(7-15)2-3-11(9)14-16-13(17-19-14)12-8-20-5-4-18-12/h2-3,6,12H,4-5,8H2,1H3
InChIKeyDWICFQZUHQMNKQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.72
Rot. Bonds2

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

3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 104693249) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID104693249
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(C2CSCCO2)no1
InChIInChI=1S/C14H13N3O2S/c1-9-6-10(7-15)2-3-11(9)14-16-13(17-19-14)12-8-20-5-4-18-12/h2-3,6,12H,4-5,8H2,1H3
InChIKeyDWICFQZUHQMNKQ-UHFFFAOYSA-N
XLogP2.72
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 104693249) is 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is Cc1cc(C#N)ccc1-c1nc(C2CSCCO2)no1.
What is the InChIKey of 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is DWICFQZUHQMNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-6-10(7-15)2-3-11(9)14-16-13(17-19-14)12-8-20-5-4-18-12/h2-3,6,12H,4-5,8H2,1H3.
What are the key properties of 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 287.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 104693249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).