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

C9H9N3O — CID 12676680

IUPAC4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
SMILESCc1noc(-c2ccc(N)cc2)n1
InChIInChI=1S/C9H9N3O/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3
InChIKeySLXBJYRWWOPAOU-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.63
Rot. Bonds1

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

4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 12676680) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID12676680
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
SMILESCc1noc(-c2ccc(N)cc2)n1
InChIInChI=1S/C9H9N3O/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3
InChIKeySLXBJYRWWOPAOU-UHFFFAOYSA-N
XLogP1.63
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline 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 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline (CID 12676680) is 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline is Cc1noc(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is SLXBJYRWWOPAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3.
What are the key properties of 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline?
4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 175.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 12676680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).