4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole

C9H14ClN3O — CID 65166432

IUPAC4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole
SMILESClCc1cn(CCC2CCCO2)nn1
InChIInChI=1S/C9H14ClN3O/c10-6-8-7-13(12-11-8)4-3-9-2-1-5-14-9/h7,9H,1-6H2
InChIKeyBRFFGPPESICXBW-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.59
Rot. Bonds4

About 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole

4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole (PubChem CID 65166432) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole
PubChem CID65166432
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole
SMILESClCc1cn(CCC2CCCO2)nn1
InChIInChI=1S/C9H14ClN3O/c10-6-8-7-13(12-11-8)4-3-9-2-1-5-14-9/h7,9H,1-6H2
InChIKeyBRFFGPPESICXBW-UHFFFAOYSA-N
XLogP1.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]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 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole (CID 65166432) is 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole is ClCc1cn(CCC2CCCO2)nn1.
What is the InChIKey of 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole?
The InChIKey is BRFFGPPESICXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c10-6-8-7-13(12-11-8)4-3-9-2-1-5-14-9/h7,9H,1-6H2.
What are the key properties of 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole?
4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole has a molecular weight of 215.68 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole is sourced from PubChem (CID 65166432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).