3-(benzotriazol-1-yl)hexan-2-one

C12H15N3O — CID 154962693

IUPAC3-(benzotriazol-1-yl)hexan-2-one
SMILESCCCC(C(C)=O)n1nnc2ccccc21
InChIInChI=1S/C12H15N3O/c1-3-6-11(9(2)16)15-12-8-5-4-7-10(12)13-14-15/h4-5,7-8,11H,3,6H2,1-2H3
InChIKeyROCFMAIXQSGSPB-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.36
Rot. Bonds4

About 3-(benzotriazol-1-yl)hexan-2-one

3-(benzotriazol-1-yl)hexan-2-one (PubChem CID 154962693) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)hexan-2-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)hexan-2-one
PubChem CID154962693
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-(benzotriazol-1-yl)hexan-2-one
SMILESCCCC(C(C)=O)n1nnc2ccccc21
InChIInChI=1S/C12H15N3O/c1-3-6-11(9(2)16)15-12-8-5-4-7-10(12)13-14-15/h4-5,7-8,11H,3,6H2,1-2H3
InChIKeyROCFMAIXQSGSPB-UHFFFAOYSA-N
XLogP2.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
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(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
1-[1-(benzotriazol-1-yl)butyl]-1,2-diphenylhydrazine
CID 3480001
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
2-(benzotriazol-1-yl)-3-methoxypropanehydrazide
CID 103229848
1-[1-(2-ethylphenoxy)butyl]benzotriazole
CID 10803833
2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)hexan-2-one?
The IUPAC name of 3-(benzotriazol-1-yl)hexan-2-one (CID 154962693) is 3-(benzotriazol-1-yl)hexan-2-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)hexan-2-one?
The canonical SMILES for 3-(benzotriazol-1-yl)hexan-2-one is CCCC(C(C)=O)n1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)hexan-2-one?
The InChIKey is ROCFMAIXQSGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-6-11(9(2)16)15-12-8-5-4-7-10(12)13-14-15/h4-5,7-8,11H,3,6H2,1-2H3.
What are the key properties of 3-(benzotriazol-1-yl)hexan-2-one?
3-(benzotriazol-1-yl)hexan-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.36, 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)hexan-2-one is sourced from PubChem (CID 154962693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).