2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile

C5H5N3O — CID 54587860

IUPAC2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile
SMILESCc1noc(CC#N)n1
InChIInChI=1S/C5H5N3O/c1-4-7-5(2-3-6)9-8-4/h2H2,1H3
InChIKeyVASMWVCYNGXIJC-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.44
Rot. Bonds1

About 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile

2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile (PubChem CID 54587860) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile
PubChem CID54587860
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile
SMILESCc1noc(CC#N)n1
InChIInChI=1S/C5H5N3O/c1-4-7-5(2-3-6)9-8-4/h2H2,1H3
InChIKeyVASMWVCYNGXIJC-UHFFFAOYSA-N
XLogP0.44
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile?
The IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile (CID 54587860) is 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile?
The canonical SMILES for 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile is Cc1noc(CC#N)n1.
What is the InChIKey of 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile?
The InChIKey is VASMWVCYNGXIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c1-4-7-5(2-3-6)9-8-4/h2H2,1H3.
What are the key properties of 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile?
2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile has a molecular weight of 123.11 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-oxadiazol-5-yl)acetonitrile is sourced from PubChem (CID 54587860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).