3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile

C18H24N6O2 — CID 44571123

IUPAC3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile
SMILESN#Cc1nc(CCCCCCCCCCCCc2noc(C#N)n2)no1
InChIInChI=1S/C18H24N6O2/c19-13-17-21-15(23-25-17)11-9-7-5-3-1-2-4-6-8-10-12-16-22-18(14-20)26-24-16/h1-12H2
InChIKeyYNOIHXJOCAUKLM-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.88
Rot. Bonds13

About 3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile

3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile (PubChem CID 44571123) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile
PubChem CID44571123
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile
SMILESN#Cc1nc(CCCCCCCCCCCCc2noc(C#N)n2)no1
InChIInChI=1S/C18H24N6O2/c19-13-17-21-15(23-25-17)11-9-7-5-3-1-2-4-6-8-10-12-16-22-18(14-20)26-24-16/h1-12H2
InChIKeyYNOIHXJOCAUKLM-UHFFFAOYSA-N
XLogP3.88
TPSA125.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.88
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-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile?
The IUPAC name of 3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile (CID 44571123) is 3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile.
What is the SMILES notation for 3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile?
The canonical SMILES for 3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile is N#Cc1nc(CCCCCCCCCCCCc2noc(C#N)n2)no1.
What is the InChIKey of 3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile?
The InChIKey is YNOIHXJOCAUKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c19-13-17-21-15(23-25-17)11-9-7-5-3-1-2-4-6-8-10-12-16-22-18(14-20)26-24-16/h1-12H2.
What are the key properties of 3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile?
3-[12-(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 3.88, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(5-cyano-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carbonitrile is sourced from PubChem (CID 44571123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).