4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C11H13BrN4O2S — CID 114168203

IUPAC4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CBr)cc1)c1ncn[nH]1
InChIInChI=1S/C11H13BrN4O2S/c1-8(11-13-7-14-15-11)16-19(17,18)10-4-2-9(6-12)3-5-10/h2-5,7-8,16H,6H2,1H3,(H,13,14,15)
InChIKeyZHNKEXGVHHGRRT-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.74
Rot. Bonds5

About 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 114168203) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID114168203
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC Name4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(CBr)cc1)c1ncn[nH]1
InChIInChI=1S/C11H13BrN4O2S/c1-8(11-13-7-14-15-11)16-19(17,18)10-4-2-9(6-12)3-5-10/h2-5,7-8,16H,6H2,1H3,(H,13,14,15)
InChIKeyZHNKEXGVHHGRRT-UHFFFAOYSA-N
XLogP1.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283902
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103885398
4-(2-hydroxyethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283922
4-(ethylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283457
6-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 106282276
3-fluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282414
5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-sulfonamide
CID 106283934
2-hydroxy-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281481
4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283858
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281139
3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283475
2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943221

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 114168203) is 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(CBr)cc1)c1ncn[nH]1.
What is the InChIKey of 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is ZHNKEXGVHHGRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-8(11-13-7-14-15-11)16-19(17,18)10-4-2-9(6-12)3-5-10/h2-5,7-8,16H,6H2,1H3,(H,13,14,15).
What are the key properties of 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 345.22 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 114168203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).