3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one

C20H16N4O2 — CID 136624702

IUPAC3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESNc1ccc(-c2noc(=O)[nH]2)cc1Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H16N4O2/c21-17-10-9-15(19-23-20(25)26-24-19)12-18(17)22-16-8-4-7-14(11-16)13-5-2-1-3-6-13/h1-12,22H,21H2,(H,23,24,25)
InChIKeyXZXPYDQYNKKRPX-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.02
Rot. Bonds4

About 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136624702) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136624702
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESNc1ccc(-c2noc(=O)[nH]2)cc1Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H16N4O2/c21-17-10-9-15(19-23-20(25)26-24-19)12-18(17)22-16-8-4-7-14(11-16)13-5-2-1-3-6-13/h1-12,22H,21H2,(H,23,24,25)
InChIKeyXZXPYDQYNKKRPX-UHFFFAOYSA-N
XLogP4.02
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one 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 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136624702) is 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one is Nc1ccc(-c2noc(=O)[nH]2)cc1Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is XZXPYDQYNKKRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c21-17-10-9-15(19-23-20(25)26-24-19)12-18(17)22-16-8-4-7-14(11-16)13-5-2-1-3-6-13/h1-12,22H,21H2,(H,23,24,25).
What are the key properties of 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 344.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(3-phenylanilino)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136624702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).