2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone

C16H15N3O — CID 807134

IUPAC2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nnc3ccccc32)cc1C
InChIInChI=1S/C16H15N3O/c1-11-7-8-13(9-12(11)2)16(20)10-19-15-6-4-3-5-14(15)17-18-19/h3-9H,10H2,1-2H3
InChIKeyMJDAEFKKSDSWFC-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.93
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone

2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone (PubChem CID 807134) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone
PubChem CID807134
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nnc3ccccc32)cc1C
InChIInChI=1S/C16H15N3O/c1-11-7-8-13(9-12(11)2)16(20)10-19-15-6-4-3-5-14(15)17-18-19/h3-9H,10H2,1-2H3
InChIKeyMJDAEFKKSDSWFC-UHFFFAOYSA-N
XLogP2.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone 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 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone (CID 807134) is 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1C.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is MJDAEFKKSDSWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-11-7-8-13(9-12(11)2)16(20)10-19-15-6-4-3-5-14(15)17-18-19/h3-9H,10H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone?
2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 265.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 807134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).