3-(benzotriazol-1-yl)-4-phenylbutan-2-one

C16H15N3O — CID 3266065

IUPAC3-(benzotriazol-1-yl)-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O/c1-12(20)16(11-13-7-3-2-4-8-13)19-15-10-6-5-9-14(15)17-18-19/h2-10,16H,11H2,1H3
InChIKeyJHGVVZCVAUMKFH-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.80
Rot. Bonds4

About 3-(benzotriazol-1-yl)-4-phenylbutan-2-one

3-(benzotriazol-1-yl)-4-phenylbutan-2-one (PubChem CID 3266065) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-4-phenylbutan-2-one
PubChem CID3266065
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name3-(benzotriazol-1-yl)-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O/c1-12(20)16(11-13-7-3-2-4-8-13)19-15-10-6-5-9-14(15)17-18-19/h2-10,16H,11H2,1H3
InChIKeyJHGVVZCVAUMKFH-UHFFFAOYSA-N
XLogP2.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-1H-benzotriazole
CID 521212
1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
1-[(4-Fluorophenyl)methyl]benzotriazole
CID 733622
2-(Benzotriazol-1-yl)-1-(4-bromophenyl)ethanone
CID 761840
1-(3-Phenyl-2-propyn-1-yl)-1H-benzotriazole
CID 609250
2-(1H-1,2,3-Benzotriazol-1-yl)-1-phenylethan-1-one
CID 761839
2-(Benzotriazol-1-yl)-1-[4-(diethylamino)phenyl]ethanone
CID 15959243
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(m-tolyl)acetamide
CID 863021
2-(1H-1,2,3-benzotriazol-1-yl)-1-cyclopropylethanone
CID 698837
1-[(4-Phenylphenyl)methyl]benzotriazole
CID 7504549
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(p-tolyl)acetamide
CID 733624
2-Benzotriazol-1-yl-1-p-tolyl-ethanone
CID 761841

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-4-phenylbutan-2-one?
The IUPAC name of 3-(benzotriazol-1-yl)-4-phenylbutan-2-one (CID 3266065) is 3-(benzotriazol-1-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-4-phenylbutan-2-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-4-phenylbutan-2-one is CC(=O)C(Cc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-4-phenylbutan-2-one?
The InChIKey is JHGVVZCVAUMKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-12(20)16(11-13-7-3-2-4-8-13)19-15-10-6-5-9-14(15)17-18-19/h2-10,16H,11H2,1H3.
What are the key properties of 3-(benzotriazol-1-yl)-4-phenylbutan-2-one?
3-(benzotriazol-1-yl)-4-phenylbutan-2-one has a molecular weight of 265.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 3266065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).