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

C15H13N3O — CID 43525256

IUPAC3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
SMILESNc1cccc(-c2noc(Cc3ccccc3)n2)c1
InChIInChI=1S/C15H13N3O/c16-13-8-4-7-12(10-13)15-17-14(19-18-15)9-11-5-2-1-3-6-11/h1-8,10H,9,16H2
InChIKeyXYSOTJOTSNCAGA-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.91
Rot. Bonds3

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

3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline (PubChem CID 43525256) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
PubChem CID43525256
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
SMILESNc1cccc(-c2noc(Cc3ccccc3)n2)c1
InChIInChI=1S/C15H13N3O/c16-13-8-4-7-12(10-13)15-17-14(19-18-15)9-11-5-2-1-3-6-11/h1-8,10H,9,16H2
InChIKeyXYSOTJOTSNCAGA-UHFFFAOYSA-N
XLogP2.91
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 62387381
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345469
3-[5-(2-phenoxyethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525276
5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
CID 100559808
3-[3-(3-aminophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201009
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345871
3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345616
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline (CID 43525256) is 3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline is Nc1cccc(-c2noc(Cc3ccccc3)n2)c1.
What is the InChIKey of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is XYSOTJOTSNCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c16-13-8-4-7-12(10-13)15-17-14(19-18-15)9-11-5-2-1-3-6-11/h1-8,10H,9,16H2.
What are the key properties of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline?
3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 251.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 43525256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).