1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one

C16H23N3O — CID 3506463

IUPAC1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one
SMILESCC(CC(=O)Cn1nnc2ccccc21)CC(C)(C)C
InChIInChI=1S/C16H23N3O/c1-12(10-16(2,3)4)9-13(20)11-19-15-8-6-5-7-14(15)17-18-19/h5-8,12H,9-11H2,1-4H3
InChIKeyCHTTUDGJKMAECZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.46
Rot. Bonds5

About 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one

1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one (PubChem CID 3506463) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one
PubChem CID3506463
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one
SMILESCC(CC(=O)Cn1nnc2ccccc21)CC(C)(C)C
InChIInChI=1S/C16H23N3O/c1-12(10-16(2,3)4)9-13(20)11-19-15-8-6-5-7-14(15)17-18-19/h5-8,12H,9-11H2,1-4H3
InChIKeyCHTTUDGJKMAECZ-UHFFFAOYSA-N
XLogP3.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-1,2,3-benzotriazol-1-yl)-1-cyclopropylethanone
CID 698837
2-Benzotriazol-1-yl-1-p-tolyl-ethanone
CID 761841
2-(Benzotriazol-1-yl)-1-(4-dimethylaminophenyl)ethanone
CID 15959247
1-Methyl-3-(2-oxo-2-phenylethyl)-1H-1,2,3-benzotriazol-1-ium bromide
CID 11759359
2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-phenylphenyl)ethan-1-one
CID 795004
(4-Benzotriazol-1-yl-piperidin-1-yl)-cyclohexyl-methanone
CID 646479
1-Azolyl-4-phenyl-2-butanone, 13
CID 57339875
2-(1H-1,2,3-Benzotriazol-1-yl)-1,2-diphenylethan-1-one
CID 2912246
1-(1H-1,2,3-Benzotriazol-1-yl)acetone
CID 555125
6-(1H-1,2,3-benzotriazol-1-yl)-3,5-diphenyl-2-cyclohexen-1-one
CID 2883394

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one (CID 3506463) is 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one is CC(CC(=O)Cn1nnc2ccccc21)CC(C)(C)C.
What is the InChIKey of 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one?
The InChIKey is CHTTUDGJKMAECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12(10-16(2,3)4)9-13(20)11-19-15-8-6-5-7-14(15)17-18-19/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one?
1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one has a molecular weight of 273.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one is sourced from PubChem (CID 3506463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).