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

C14H12N4O — CID 177381757

IUPAC2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccccc3N)no2)cc1
InChIInChI=1S/C14H12N4O/c15-10-7-5-9(6-8-10)14-17-13(18-19-14)11-3-1-2-4-12(11)16/h1-8H,15-16H2
InChIKeyNGRKMHPVLBNQLV-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.57
Rot. Bonds2

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

2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 177381757) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID177381757
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccccc3N)no2)cc1
InChIInChI=1S/C14H12N4O/c15-10-7-5-9(6-8-10)14-17-13(18-19-14)11-3-1-2-4-12(11)16/h1-8H,15-16H2
InChIKeyNGRKMHPVLBNQLV-UHFFFAOYSA-N
XLogP2.57
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008191
2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103825966
4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 97057819
2-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62661065
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82810045
2-[5-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62340328
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114329249
2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline
CID 66484557
2-[2-(2-aminophenyl)phenyl]aniline;4-[4-(4-aminophenyl)phenyl]aniline
CID 161385819
2-amino-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872205
4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 80717873

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline (CID 177381757) is 2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline is Nc1ccc(-c2nc(-c3ccccc3N)no2)cc1.
What is the InChIKey of 2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is NGRKMHPVLBNQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c15-10-7-5-9(6-8-10)14-17-13(18-19-14)11-3-1-2-4-12(11)16/h1-8H,15-16H2.
What are the key properties of 2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline?
2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 252.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 177381757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).