4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole

C12H13BrClN3O2S — CID 81449959

IUPAC4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole
SMILESCC(Br)c1cn(CCS(=O)(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C12H13BrClN3O2S/c1-9(13)12-8-17(16-15-12)6-7-20(18,19)11-4-2-10(14)3-5-11/h2-5,8-9H,6-7H2,1H3
InChIKeyBJNLRCPKLKMNBC-UHFFFAOYSA-N
MW378.68 g/mol
LogP2.86
Rot. Bonds5

About 4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole

4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole (PubChem CID 81449959) has the molecular formula C12H13BrClN3O2S and a molecular weight of 378.68 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole
PubChem CID81449959
Molecular FormulaC12H13BrClN3O2S
Molecular Weight378.68 g/mol
Exact Mass376.96
IUPAC Name4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole
SMILESCC(Br)c1cn(CCS(=O)(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C12H13BrClN3O2S/c1-9(13)12-8-17(16-15-12)6-7-20(18,19)11-4-2-10(14)3-5-11/h2-5,8-9H,6-7H2,1H3
InChIKeyBJNLRCPKLKMNBC-UHFFFAOYSA-N
XLogP2.86
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-chlorophenyl)sulfonylethyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole (CID 81449959) is 4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole is CC(Br)c1cn(CCS(=O)(=O)c2ccc(Cl)cc2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole?
The InChIKey is BJNLRCPKLKMNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2S/c1-9(13)12-8-17(16-15-12)6-7-20(18,19)11-4-2-10(14)3-5-11/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole?
4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole has a molecular weight of 378.68 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole is sourced from PubChem (CID 81449959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).