4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole

C12H13BrFN3S — CID 55071826

IUPAC4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
SMILESFc1ccc(SCCn2cc(CCBr)nn2)cc1
InChIInChI=1S/C12H13BrFN3S/c13-6-5-11-9-17(16-15-11)7-8-18-12-3-1-10(14)2-4-12/h1-4,9H,5-8H2
InChIKeyXVHLUBRQMAPZJK-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.15
Rot. Bonds6

About 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole

4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole (PubChem CID 55071826) has the molecular formula C12H13BrFN3S and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
PubChem CID55071826
Molecular FormulaC12H13BrFN3S
Molecular Weight330.23 g/mol
Exact Mass329.00
IUPAC Name4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
SMILESFc1ccc(SCCn2cc(CCBr)nn2)cc1
InChIInChI=1S/C12H13BrFN3S/c13-6-5-11-9-17(16-15-11)7-8-18-12-3-1-10(14)2-4-12/h1-4,9H,5-8H2
InChIKeyXVHLUBRQMAPZJK-UHFFFAOYSA-N
XLogP3.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]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-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole (CID 55071826) is 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole is Fc1ccc(SCCn2cc(CCBr)nn2)cc1.
What is the InChIKey of 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
The InChIKey is XVHLUBRQMAPZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3S/c13-6-5-11-9-17(16-15-11)7-8-18-12-3-1-10(14)2-4-12/h1-4,9H,5-8H2.
What are the key properties of 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole has a molecular weight of 330.23 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole is sourced from PubChem (CID 55071826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).