3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole

C11H20BrN3O — CID 115399385

IUPAC3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole
SMILESCCOCCc1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C11H20BrN3O/c1-5-16-7-6-9-13-14-10(8-12)15(9)11(2,3)4/h5-8H2,1-4H3
InChIKeyPZIYHWVNZGMRJJ-UHFFFAOYSA-N
MW290.21 g/mol
LogP2.51
Rot. Bonds5

About 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole

3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole (PubChem CID 115399385) has the molecular formula C11H20BrN3O and a molecular weight of 290.21 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole
PubChem CID115399385
Molecular FormulaC11H20BrN3O
Molecular Weight290.21 g/mol
Exact Mass289.08
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole
SMILESCCOCCc1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C11H20BrN3O/c1-5-16-7-6-9-13-14-10(8-12)15(9)11(2,3)4/h5-8H2,1-4H3
InChIKeyPZIYHWVNZGMRJJ-UHFFFAOYSA-N
XLogP2.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole 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 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole (CID 115399385) is 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole is CCOCCc1nnc(CBr)n1C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole?
The InChIKey is PZIYHWVNZGMRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O/c1-5-16-7-6-9-13-14-10(8-12)15(9)11(2,3)4/h5-8H2,1-4H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole has a molecular weight of 290.21 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115399385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).