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

C15H12ClN3O — CID 65345469

IUPAC3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1cccc(Cc2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C15H12ClN3O/c16-12-6-4-11(5-7-12)15-18-14(20-19-15)9-10-2-1-3-13(17)8-10/h1-8H,9,17H2
InChIKeyJNJSNGBVOIYMPG-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.56
Rot. Bonds3

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

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 65345469) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID65345469
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1cccc(Cc2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C15H12ClN3O/c16-12-6-4-11(5-7-12)15-18-14(20-19-15)9-10-2-1-3-13(17)8-10/h1-8H,9,17H2
InChIKeyJNJSNGBVOIYMPG-UHFFFAOYSA-N
XLogP3.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline 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

3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
CID 43525256
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 62387381
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol
CID 122189976
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63092250
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
3-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 62505666
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655
3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345871
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 65345469) is 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1cccc(Cc2nc(-c3ccc(Cl)cc3)no2)c1.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is JNJSNGBVOIYMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-12-6-4-11(5-7-12)15-18-14(20-19-15)9-10-2-1-3-13(17)8-10/h1-8H,9,17H2.
What are the key properties of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 285.73 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 65345469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).