(E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one

C15H11N3O — CID 5338248

IUPAC(E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C15H11N3O/c19-15(11-10-12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16-17-18/h1-11H/b11-10+
InChIKeyOYYVHLPZRRNXJQ-ZHACJKMWSA-N
MW249.27 g/mol
LogP2.78
Rot. Bonds2

About (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 5338248) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one
PubChem CID5338248
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name(E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C15H11N3O/c19-15(11-10-12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16-17-18/h1-11H/b11-10+
InChIKeyOYYVHLPZRRNXJQ-ZHACJKMWSA-N
XLogP2.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one (CID 5338248) is (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is OYYVHLPZRRNXJQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H11N3O/c19-15(11-10-12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16-17-18/h1-11H/b11-10+.
What are the key properties of (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 249.27 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 5338248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).