4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole

C13H18BrN3O — CID 67607838

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole
SMILESCCOc1ccc2c(nnn2CC(C)(C)C)c1Br
InChIInChI=1S/C13H18BrN3O/c1-5-18-10-7-6-9-12(11(10)14)15-16-17(9)8-13(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyXLIDXOKJAZTUMM-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.64
Rot. Bonds3

About 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole (PubChem CID 67607838) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole
PubChem CID67607838
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole
SMILESCCOc1ccc2c(nnn2CC(C)(C)C)c1Br
InChIInChI=1S/C13H18BrN3O/c1-5-18-10-7-6-9-12(11(10)14)15-16-17(9)8-13(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyXLIDXOKJAZTUMM-UHFFFAOYSA-N
XLogP3.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole 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 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole (CID 67607838) is 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole is CCOc1ccc2c(nnn2CC(C)(C)C)c1Br.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole?
The InChIKey is XLIDXOKJAZTUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-5-18-10-7-6-9-12(11(10)14)15-16-17(9)8-13(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole has a molecular weight of 312.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)-5-ethoxybenzotriazole is sourced from PubChem (CID 67607838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).