1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone

C14H12N4O — CID 15959244

IUPAC1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone
SMILESNc1ccc(C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C14H12N4O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9,15H2
InChIKeyPPIIXUVTRPOFDW-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.90
Rot. Bonds3

About 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone

1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone (PubChem CID 15959244) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone
PubChem CID15959244
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone
SMILESNc1ccc(C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C14H12N4O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9,15H2
InChIKeyPPIIXUVTRPOFDW-UHFFFAOYSA-N
XLogP1.90
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone?
The IUPAC name of 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone (CID 15959244) is 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone?
The canonical SMILES for 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone is Nc1ccc(C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone?
The InChIKey is PPIIXUVTRPOFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9,15H2.
What are the key properties of 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone?
1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone has a molecular weight of 252.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-(benzotriazol-1-yl)ethanone is sourced from PubChem (CID 15959244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).