4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole

C11H18BrN3O — CID 81449161

IUPAC4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole
SMILESCC(Br)c1cn(CCCC2CCCO2)nn1
InChIInChI=1S/C11H18BrN3O/c1-9(12)11-8-15(14-13-11)6-2-4-10-5-3-7-16-10/h8-10H,2-7H2,1H3
InChIKeyQBLIZSVXPHYLFC-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.69
Rot. Bonds5

About 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole

4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole (PubChem CID 81449161) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole
PubChem CID81449161
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole
SMILESCC(Br)c1cn(CCCC2CCCO2)nn1
InChIInChI=1S/C11H18BrN3O/c1-9(12)11-8-15(14-13-11)6-2-4-10-5-3-7-16-10/h8-10H,2-7H2,1H3
InChIKeyQBLIZSVXPHYLFC-UHFFFAOYSA-N
XLogP2.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole (CID 81449161) is 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole is CC(Br)c1cn(CCCC2CCCO2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole?
The InChIKey is QBLIZSVXPHYLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-9(12)11-8-15(14-13-11)6-2-4-10-5-3-7-16-10/h8-10H,2-7H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole?
4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole has a molecular weight of 288.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole is sourced from PubChem (CID 81449161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).