3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one

C18H15N3O — CID 171149279

IUPAC3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
SMILESO=C(C=Cc1cn(Cc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C18H15N3O/c22-18(16-9-5-2-6-10-16)12-11-17-14-21(20-19-17)13-15-7-3-1-4-8-15/h1-12,14H,13H2
InChIKeyKERPYHWFGASTSA-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.22
Rot. Bonds5

About 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one

3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one (PubChem CID 171149279) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
PubChem CID171149279
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
SMILESO=C(C=Cc1cn(Cc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C18H15N3O/c22-18(16-9-5-2-6-10-16)12-11-17-14-21(20-19-17)13-15-7-3-1-4-8-15/h1-12,14H,13H2
InChIKeyKERPYHWFGASTSA-UHFFFAOYSA-N
XLogP3.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one 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 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one (CID 171149279) is 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one is O=C(C=Cc1cn(Cc2ccccc2)nn1)c1ccccc1.
What is the InChIKey of 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one?
The InChIKey is KERPYHWFGASTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c22-18(16-9-5-2-6-10-16)12-11-17-14-21(20-19-17)13-15-7-3-1-4-8-15/h1-12,14H,13H2.
What are the key properties of 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one?
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one has a molecular weight of 289.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 171149279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).