5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide

C7H12BrClN4O2S — CID 106846483

IUPAC5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCCCCl
InChIInChI=1S/C7H12BrClN4O2S/c1-13-7(6(8)11-12-13)16(14,15)10-5-3-2-4-9/h10H,2-5H2,1H3
InChIKeyXUOFSKUHGOOTIQ-UHFFFAOYSA-N
MW331.62 g/mol
LogP0.87
Rot. Bonds6

About 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide (PubChem CID 106846483) has the molecular formula C7H12BrClN4O2S and a molecular weight of 331.62 g/mol. Its IUPAC name is 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
PubChem CID106846483
Molecular FormulaC7H12BrClN4O2S
Molecular Weight331.62 g/mol
Exact Mass329.96
IUPAC Name5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCCCCl
InChIInChI=1S/C7H12BrClN4O2S/c1-13-7(6(8)11-12-13)16(14,15)10-5-3-2-4-9/h10H,2-5H2,1H3
InChIKeyXUOFSKUHGOOTIQ-UHFFFAOYSA-N
XLogP0.87
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-aminobutyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106466343
5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide
CID 106466972
5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
5-bromo-N-(2-ethylsulfonylethyl)-3-methyltriazole-4-sulfonamide
CID 103354565
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256
5-bromo-N-but-3-enyl-3-methyltriazole-4-sulfonamide
CID 106466294
5-bromo-3-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-sulfonamide
CID 106467584
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-bromo-N-[2-(2-chloroethyl)pentyl]-3-methyltriazole-4-sulfonamide
CID 106118248
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide
CID 106466969

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide (CID 106846483) is 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCCCCCl.
What is the InChIKey of 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is XUOFSKUHGOOTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrClN4O2S/c1-13-7(6(8)11-12-13)16(14,15)10-5-3-2-4-9/h10H,2-5H2,1H3.
What are the key properties of 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 331.62 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106846483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).