phenacyl 2-(benzotriazol-1-yl)acetate

C16H13N3O3 — CID 802044

IUPACphenacyl 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCC(=O)c1ccccc1
InChIInChI=1S/C16H13N3O3/c20-15(12-6-2-1-3-7-12)11-22-16(21)10-19-14-9-5-4-8-13(14)17-18-19/h1-9H,10-11H2
InChIKeyQKCMLYKPGOGZJK-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.86
Rot. Bonds5

About phenacyl 2-(benzotriazol-1-yl)acetate

phenacyl 2-(benzotriazol-1-yl)acetate (PubChem CID 802044) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is phenacyl 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Namephenacyl 2-(benzotriazol-1-yl)acetate
PubChem CID802044
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Namephenacyl 2-(benzotriazol-1-yl)acetate
SMILESO=C(Cn1nnc2ccccc21)OCC(=O)c1ccccc1
InChIInChI=1S/C16H13N3O3/c20-15(12-6-2-1-3-7-12)11-22-16(21)10-19-14-9-5-4-8-13(14)17-18-19/h1-9H,10-11H2
InChIKeyQKCMLYKPGOGZJK-UHFFFAOYSA-N
XLogP1.86
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze phenacyl 2-(benzotriazol-1-yl)acetate 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 phenacyl 2-(benzotriazol-1-yl)acetate?
The IUPAC name of phenacyl 2-(benzotriazol-1-yl)acetate (CID 802044) is phenacyl 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for phenacyl 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for phenacyl 2-(benzotriazol-1-yl)acetate is O=C(Cn1nnc2ccccc21)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(benzotriazol-1-yl)acetate?
The InChIKey is QKCMLYKPGOGZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-15(12-6-2-1-3-7-12)11-22-16(21)10-19-14-9-5-4-8-13(14)17-18-19/h1-9H,10-11H2.
What are the key properties of phenacyl 2-(benzotriazol-1-yl)acetate?
phenacyl 2-(benzotriazol-1-yl)acetate has a molecular weight of 295.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 802044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).