3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole

C14H24BrN3O — CID 113302276

IUPAC3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1C1CCCCCCC1
InChIInChI=1S/C14H24BrN3O/c1-19-10-9-18-13(11-15)16-17-14(18)12-7-5-3-2-4-6-8-12/h12H,2-11H2,1H3
InChIKeyXSGQXEGUUXMMLP-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.65
Rot. Bonds5

About 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole

3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 113302276) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID113302276
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1C1CCCCCCC1
InChIInChI=1S/C14H24BrN3O/c1-19-10-9-18-13(11-15)16-17-14(18)12-7-5-3-2-4-6-8-12/h12H,2-11H2,1H3
InChIKeyXSGQXEGUUXMMLP-UHFFFAOYSA-N
XLogP3.65
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-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

Related Compounds

3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 114459452
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 113302283
3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622996
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
CID 115398926
3-cyclopentyl-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391255
3-[5-(aminomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91790687
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 104523013
(5-cyclooctyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 115396998
[4-(2-methoxyethyl)-5-(5-methyloxolan-3-yl)-1,2,4-triazol-3-yl]methanol
CID 114827237

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole (CID 113302276) is 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CBr)nnc1C1CCCCCCC1.
What is the InChIKey of 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is XSGQXEGUUXMMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-19-10-9-18-13(11-15)16-17-14(18)12-7-5-3-2-4-6-8-12/h12H,2-11H2,1H3.
What are the key properties of 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole?
3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 330.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 113302276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).