1-(benzotriazol-1-yl)-3-methylbutan-1-one

C11H13N3O — CID 875353

IUPAC1-(benzotriazol-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)n1nnc2ccccc21
InChIInChI=1S/C11H13N3O/c1-8(2)7-11(15)14-10-6-4-3-5-9(10)12-13-14/h3-6,8H,7H2,1-2H3
InChIKeyWCIWFJPWKVICOZ-UHFFFAOYSA-N
MW203.25 g/mol
LogP2.12
Rot. Bonds2

About 1-(benzotriazol-1-yl)-3-methylbutan-1-one

1-(benzotriazol-1-yl)-3-methylbutan-1-one (PubChem CID 875353) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-methylbutan-1-one
PubChem CID875353
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name1-(benzotriazol-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)n1nnc2ccccc21
InChIInChI=1S/C11H13N3O/c1-8(2)7-11(15)14-10-6-4-3-5-9(10)12-13-14/h3-6,8H,7H2,1-2H3
InChIKeyWCIWFJPWKVICOZ-UHFFFAOYSA-N
XLogP2.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(benzotriazol-1-yl)-3-methylbutan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-methylbutan-1-one (CID 875353) is 1-(benzotriazol-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-methylbutan-1-one is CC(C)CC(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-methylbutan-1-one?
The InChIKey is WCIWFJPWKVICOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8(2)7-11(15)14-10-6-4-3-5-9(10)12-13-14/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(benzotriazol-1-yl)-3-methylbutan-1-one?
1-(benzotriazol-1-yl)-3-methylbutan-1-one has a molecular weight of 203.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 875353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).