3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one

C17H17N3O — CID 3312846

IUPAC3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(Cc1ccc(C)cc1)n1nnc2ccccc21
InChIInChI=1S/C17H17N3O/c1-12-7-9-14(10-8-12)11-17(13(2)21)20-16-6-4-3-5-15(16)18-19-20/h3-10,17H,11H2,1-2H3
InChIKeySSRSTXLMKUBOCW-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.11
Rot. Bonds4

About 3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one

3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one (PubChem CID 3312846) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one
PubChem CID3312846
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(Cc1ccc(C)cc1)n1nnc2ccccc21
InChIInChI=1S/C17H17N3O/c1-12-7-9-14(10-8-12)11-17(13(2)21)20-16-6-4-3-5-15(16)18-19-20/h3-10,17H,11H2,1-2H3
InChIKeySSRSTXLMKUBOCW-UHFFFAOYSA-N
XLogP3.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
2-(Benzotriazol-1-yl)-1-(4-bromophenyl)ethanone
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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-(Benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
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2-(1H-1,2,3-benzotriazol-1-yl)-1-cyclopropylethanone
CID 698837
1-[(4-Phenylphenyl)methyl]benzotriazole
CID 7504549
2-Benzotriazol-1-yl-1-p-tolyl-ethanone
CID 761841
2-(Benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 677475
acs.jmedchem.1c00409_ST.237
CID 162533712
2-(Benzotriazol-1-yl)-1-[4-(methylamino)phenyl]ethanone
CID 15959246
2-(Benzotriazol-1-yl)-1-(4-dimethylaminophenyl)ethanone
CID 15959247

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one?
The IUPAC name of 3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one (CID 3312846) is 3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one is CC(=O)C(Cc1ccc(C)cc1)n1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one?
The InChIKey is SSRSTXLMKUBOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-7-9-14(10-8-12)11-17(13(2)21)20-16-6-4-3-5-15(16)18-19-20/h3-10,17H,11H2,1-2H3.
What are the key properties of 3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one?
3-(benzotriazol-1-yl)-4-(4-methylphenyl)butan-2-one has a molecular weight of 279.34 g/mol, XLogP of 3.11, 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-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 3312846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).