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

C15H13N3O — CID 974925

IUPAC4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1
InChIInChI=1S/C15H13N3O/c1-10-3-2-4-12(9-10)15-18-17-14(19-15)11-5-7-13(16)8-6-11/h2-9H,16H2,1H3
InChIKeyQCXDYMOOTFTKRO-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.29
Rot. Bonds2

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

4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 974925) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline
PubChem CID974925
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1
InChIInChI=1S/C15H13N3O/c1-10-3-2-4-12(9-10)15-18-17-14(19-15)11-5-7-13(16)8-6-11/h2-9H,16H2,1H3
InChIKeyQCXDYMOOTFTKRO-UHFFFAOYSA-N
XLogP3.29
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.29
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-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline (CID 974925) is 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline is Cc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1.
What is the InChIKey of 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is QCXDYMOOTFTKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10-3-2-4-12(9-10)15-18-17-14(19-15)11-5-7-13(16)8-6-11/h2-9H,16H2,1H3.
What are the key properties of 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 251.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 974925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).