4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline

C15H12ClN3O — CID 63195043

IUPAC4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(N)cc3)no2)cc1Cl
InChIInChI=1S/C15H12ClN3O/c1-9-2-3-11(8-13(9)16)15-18-14(19-20-15)10-4-6-12(17)7-5-10/h2-8H,17H2,1H3
InChIKeyHLWVGSOEAHLQBI-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.95
Rot. Bonds2

About 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline

4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 63195043) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID63195043
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(N)cc3)no2)cc1Cl
InChIInChI=1S/C15H12ClN3O/c1-9-2-3-11(8-13(9)16)15-18-14(19-20-15)10-4-6-12(17)7-5-10/h2-8H,17H2,1H3
InChIKeyHLWVGSOEAHLQBI-UHFFFAOYSA-N
XLogP3.95
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline (CID 63195043) is 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline is Cc1ccc(-c2nc(-c3ccc(N)cc3)no2)cc1Cl.
What is the InChIKey of 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is HLWVGSOEAHLQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-9-2-3-11(8-13(9)16)15-18-14(19-20-15)10-4-6-12(17)7-5-10/h2-8H,17H2,1H3.
What are the key properties of 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 285.73 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 63195043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).