3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one

C18H17N3O — CID 46890246

IUPAC3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one
SMILESO=C(CCc1cnnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O/c22-18(16-9-5-2-6-10-16)12-11-17-13-19-20-21(17)14-15-7-3-1-4-8-15/h1-10,13H,11-12,14H2
InChIKeyBYTAYTGBNAWVBE-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.14
Rot. Bonds6

About 3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one

3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one (PubChem CID 46890246) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one
PubChem CID46890246
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one
SMILESO=C(CCc1cnnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O/c22-18(16-9-5-2-6-10-16)12-11-17-13-19-20-21(17)14-15-7-3-1-4-8-15/h1-10,13H,11-12,14H2
InChIKeyBYTAYTGBNAWVBE-UHFFFAOYSA-N
XLogP3.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-benzyltriazol-4-yl)-1-phenylpropan-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-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one (CID 46890246) is 3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one is O=C(CCc1cnnn1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one?
The InChIKey is BYTAYTGBNAWVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c22-18(16-9-5-2-6-10-16)12-11-17-13-19-20-21(17)14-15-7-3-1-4-8-15/h1-10,13H,11-12,14H2.
What are the key properties of 3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one?
3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one has a molecular weight of 291.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyltriazol-4-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 46890246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).