1-(benzotriazol-1-yl)pentan-2-one

C11H13N3O — CID 3796521

IUPAC1-(benzotriazol-1-yl)pentan-2-one
SMILESCCCC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C11H13N3O/c1-2-5-9(15)8-14-11-7-4-3-6-10(11)12-13-14/h3-4,6-7H,2,5,8H2,1H3
InChIKeyOJPLRAFJVQCYHI-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.80
Rot. Bonds4

About 1-(benzotriazol-1-yl)pentan-2-one

1-(benzotriazol-1-yl)pentan-2-one (PubChem CID 3796521) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)pentan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)pentan-2-one
PubChem CID3796521
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name1-(benzotriazol-1-yl)pentan-2-one
SMILESCCCC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C11H13N3O/c1-2-5-9(15)8-14-11-7-4-3-6-10(11)12-13-14/h3-4,6-7H,2,5,8H2,1H3
InChIKeyOJPLRAFJVQCYHI-UHFFFAOYSA-N
XLogP1.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methylbenzotriazole
CID 25902
1H-Benzotriazole-1-propanoic acid
CID 563218
1H-Benzotriazol-1-ylacetic acid
CID 313450
3-Benzotriazol-1-yl-butyric acid
CID 563322
3-(1H-1,2,3-benzotriazol-1-yl)-2-methylpropanoic acid
CID 2913712
N-Acetylbenzotriazole
CID 87784
1H-Benzotriazole-1-methanol
CID 224169
2-(1H-1,2,3-benzotriazol-1-yl)acetonitrile
CID 786302
3-(Benzotriazol-1-yl)propanehydrazide
CID 949773
3-(1H-benzotriazol-1-yl)propanenitrile
CID 243414
2-(1H-1,2,3-Benzotriazol-1-yl)-1-phenylethan-1-one
CID 761839
1-Ethylbenzotriazole
CID 27939

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)pentan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)pentan-2-one (CID 3796521) is 1-(benzotriazol-1-yl)pentan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)pentan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)pentan-2-one is CCCC(=O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)pentan-2-one?
The InChIKey is OJPLRAFJVQCYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-2-5-9(15)8-14-11-7-4-3-6-10(11)12-13-14/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)pentan-2-one?
1-(benzotriazol-1-yl)pentan-2-one has a molecular weight of 203.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)pentan-2-one is sourced from PubChem (CID 3796521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).