4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

C15H13N3O2 — CID 106524747

IUPAC4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C15H13N3O2/c1-10(6-7-16)8-14-17-15(18-20-14)13-9-11-4-2-3-5-12(11)19-13/h2-5,9-10H,6,8H2,1H3
InChIKeyJAXYPOCJHDEAEK-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.58
Rot. Bonds4

About 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106524747) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106524747
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C15H13N3O2/c1-10(6-7-16)8-14-17-15(18-20-14)13-9-11-4-2-3-5-12(11)19-13/h2-5,9-10H,6,8H2,1H3
InChIKeyJAXYPOCJHDEAEK-UHFFFAOYSA-N
XLogP3.58
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073618
1-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-2-amine
CID 166230203
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106523876
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63090592
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 63344525
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344483
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182
3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526041
1-amino-3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66001189
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106525506
3-(1-benzofuran-2-yl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 63091500

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106524747) is 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CC(CC#N)Cc1nc(-c2cc3ccccc3o2)no1.
What is the InChIKey of 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is JAXYPOCJHDEAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10(6-7-16)8-14-17-15(18-20-14)13-9-11-4-2-3-5-12(11)19-13/h2-5,9-10H,6,8H2,1H3.
What are the key properties of 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 267.29 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106524747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).