4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide

C10H11BrN4O2S — CID 118711614

IUPAC4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CCBr)nn2)cc1
InChIInChI=1S/C10H11BrN4O2S/c11-6-5-8-7-15(14-13-8)9-1-3-10(4-2-9)18(12,16)17/h1-4,7H,5-6H2,(H2,12,16,17)
InChIKeyCJURVRHFOLMLHO-UHFFFAOYSA-N
MW331.20 g/mol
LogP0.85
Rot. Bonds4

About 4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide

4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide (PubChem CID 118711614) has the molecular formula C10H11BrN4O2S and a molecular weight of 331.20 g/mol. Its IUPAC name is 4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide
PubChem CID118711614
Molecular FormulaC10H11BrN4O2S
Molecular Weight331.20 g/mol
Exact Mass329.98
IUPAC Name4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(CCBr)nn2)cc1
InChIInChI=1S/C10H11BrN4O2S/c11-6-5-8-7-15(14-13-8)9-1-3-10(4-2-9)18(12,16)17/h1-4,7H,5-6H2,(H2,12,16,17)
InChIKeyCJURVRHFOLMLHO-UHFFFAOYSA-N
XLogP0.85
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
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-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide (CID 118711614) is 4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(CCBr)nn2)cc1.
What is the InChIKey of 4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is CJURVRHFOLMLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2S/c11-6-5-8-7-15(14-13-8)9-1-3-10(4-2-9)18(12,16)17/h1-4,7H,5-6H2,(H2,12,16,17).
What are the key properties of 4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide?
4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 331.20 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118711614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).