4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile

C21H23N3O — CID 71554329

IUPAC4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile
SMILESCCCCN1C(c2ccc(C#N)cc2)=NOC1(C)Cc1ccccc1
InChIInChI=1S/C21H23N3O/c1-3-4-14-24-20(19-12-10-18(16-22)11-13-19)23-25-21(24,2)15-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyIIDWKBRQURBIKC-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.31
Rot. Bonds6

About 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile

4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile (PubChem CID 71554329) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile
PubChem CID71554329
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile
SMILESCCCCN1C(c2ccc(C#N)cc2)=NOC1(C)Cc1ccccc1
InChIInChI=1S/C21H23N3O/c1-3-4-14-24-20(19-12-10-18(16-22)11-13-19)23-25-21(24,2)15-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyIIDWKBRQURBIKC-UHFFFAOYSA-N
XLogP4.31
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile?
The IUPAC name of 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile (CID 71554329) is 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile.
What is the SMILES notation for 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile?
The canonical SMILES for 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile is CCCCN1C(c2ccc(C#N)cc2)=NOC1(C)Cc1ccccc1.
What is the InChIKey of 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile?
The InChIKey is IIDWKBRQURBIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-4-14-24-20(19-12-10-18(16-22)11-13-19)23-25-21(24,2)15-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile?
4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-4-butyl-5-methyl-1,2,4-oxadiazol-3-yl)benzonitrile is sourced from PubChem (CID 71554329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).