4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole

C14H18BrN3O — CID 67606623

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole
SMILESC=CCOc1ccc2c(nnn2CC(C)(C)C)c1Br
InChIInChI=1S/C14H18BrN3O/c1-5-8-19-11-7-6-10-13(12(11)15)16-17-18(10)9-14(2,3)4/h5-7H,1,8-9H2,2-4H3
InChIKeySASFTQHTMQYGPA-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.80
Rot. Bonds4

About 4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole (PubChem CID 67606623) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole
PubChem CID67606623
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole
SMILESC=CCOc1ccc2c(nnn2CC(C)(C)C)c1Br
InChIInChI=1S/C14H18BrN3O/c1-5-8-19-11-7-6-10-13(12(11)15)16-17-18(10)9-14(2,3)4/h5-7H,1,8-9H2,2-4H3
InChIKeySASFTQHTMQYGPA-UHFFFAOYSA-N
XLogP3.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole 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-prop-2-enoxybenzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole (CID 67606623) is 4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole is C=CCOc1ccc2c(nnn2CC(C)(C)C)c1Br.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole?
The InChIKey is SASFTQHTMQYGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-5-8-19-11-7-6-10-13(12(11)15)16-17-18(10)9-14(2,3)4/h5-7H,1,8-9H2,2-4H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-prop-2-enoxybenzotriazole has a molecular weight of 324.22 g/mol, XLogP of 3.80, 4 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-prop-2-enoxybenzotriazole is sourced from PubChem (CID 67606623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).