(E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid

C15H11N3O2 — CID 6475346

IUPAC(E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C15H11N3O2/c19-15(20)14(10-11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-17-18/h1-10H,(H,19,20)/b14-10+
InChIKeyGYWUUDSKMPACGA-GXDHUFHOSA-N
MW265.27 g/mol
LogP2.51
Rot. Bonds3

About (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid

(E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid (PubChem CID 6475346) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid
PubChem CID6475346
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C15H11N3O2/c19-15(20)14(10-11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-17-18/h1-10H,(H,19,20)/b14-10+
InChIKeyGYWUUDSKMPACGA-GXDHUFHOSA-N
XLogP2.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid (CID 6475346) is (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid is O=C(O)/C(=C\c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid?
The InChIKey is GYWUUDSKMPACGA-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H11N3O2/c19-15(20)14(10-11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-17-18/h1-10H,(H,19,20)/b14-10+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid?
(E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid has a molecular weight of 265.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-1-yl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 6475346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).