3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile

C18H24N6O2 — CID 91426443

IUPAC3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile
SMILESCCCCCCCCCCC(Cc1noc(C#N)n1)c1noc(C#N)n1
InChIInChI=1S/C18H24N6O2/c1-2-3-4-5-6-7-8-9-10-14(18-22-17(13-20)26-24-18)11-15-21-16(12-19)25-23-15/h14H,2-11H2,1H3
InChIKeyFFUXCXFPOUCXTP-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.05
Rot. Bonds12

About 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile

3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile (PubChem CID 91426443) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile
PubChem CID91426443
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile
SMILESCCCCCCCCCCC(Cc1noc(C#N)n1)c1noc(C#N)n1
InChIInChI=1S/C18H24N6O2/c1-2-3-4-5-6-7-8-9-10-14(18-22-17(13-20)26-24-18)11-15-21-16(12-19)25-23-15/h14H,2-11H2,1H3
InChIKeyFFUXCXFPOUCXTP-UHFFFAOYSA-N
XLogP4.05
TPSA125.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile?
The IUPAC name of 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile (CID 91426443) is 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile.
What is the SMILES notation for 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile?
The canonical SMILES for 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile is CCCCCCCCCCC(Cc1noc(C#N)n1)c1noc(C#N)n1.
What is the InChIKey of 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile?
The InChIKey is FFUXCXFPOUCXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-2-3-4-5-6-7-8-9-10-14(18-22-17(13-20)26-24-18)11-15-21-16(12-19)25-23-15/h14H,2-11H2,1H3.
What are the key properties of 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile?
3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 4.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile is sourced from PubChem (CID 91426443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).