5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide

C7H9BrN4O2S — CID 106468202

IUPAC5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
SMILESCC#CCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H9BrN4O2S/c1-3-4-5-9-15(13,14)7-6(8)10-11-12(7)2/h9H,5H2,1-2H3
InChIKeySXLQBSNDWFIJQZ-UHFFFAOYSA-N
MW293.15 g/mol
LogP-0.12
Rot. Bonds3

About 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide

5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide (PubChem CID 106468202) has the molecular formula C7H9BrN4O2S and a molecular weight of 293.15 g/mol. Its IUPAC name is 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
PubChem CID106468202
Molecular FormulaC7H9BrN4O2S
Molecular Weight293.15 g/mol
Exact Mass291.96
IUPAC Name5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
SMILESCC#CCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H9BrN4O2S/c1-3-4-5-9-15(13,14)7-6(8)10-11-12(7)2/h9H,5H2,1-2H3
InChIKeySXLQBSNDWFIJQZ-UHFFFAOYSA-N
XLogP-0.12
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-bromo-N-(2-hydroxy-3-methylbutyl)-3-methyltriazole-4-sulfonamide
CID 106466889
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-(methylamino)propyl]triazole-4-sulfonamide
CID 106466972
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N,N-dimethylacetamide
CID 103354688
5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
CID 106846483
N-(4-aminobutyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106466343
5-bromo-N-but-3-enyl-3-methyltriazole-4-sulfonamide
CID 106466294
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835
5-bromo-N-(2-hydroxy-4-methylpentyl)-3-methyltriazole-4-sulfonamide
CID 103354596

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide (CID 106468202) is 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide is CC#CCNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide?
The InChIKey is SXLQBSNDWFIJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4O2S/c1-3-4-5-9-15(13,14)7-6(8)10-11-12(7)2/h9H,5H2,1-2H3.
What are the key properties of 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide?
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide has a molecular weight of 293.15 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106468202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).