5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide

C9H17BrN6O2S — CID 106466969

IUPAC5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCN1CCNCC1
InChIInChI=1S/C9H17BrN6O2S/c1-15-9(8(10)13-14-15)19(17,18)12-4-7-16-5-2-11-3-6-16/h11-12H,2-7H2,1H3
InChIKeyGSGDSVVYFXFIMU-UHFFFAOYSA-N
MW353.25 g/mol
LogP-1.24
Rot. Bonds5

About 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide

5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide (PubChem CID 106466969) has the molecular formula C9H17BrN6O2S and a molecular weight of 353.25 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide
PubChem CID106466969
Molecular FormulaC9H17BrN6O2S
Molecular Weight353.25 g/mol
Exact Mass352.03
IUPAC Name5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCN1CCNCC1
InChIInChI=1S/C9H17BrN6O2S/c1-15-9(8(10)13-14-15)19(17,18)12-4-7-16-5-2-11-3-6-16/h11-12H,2-7H2,1H3
InChIKeyGSGDSVVYFXFIMU-UHFFFAOYSA-N
XLogP-1.24
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-3-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]triazole-4-sulfonamide
CID 106467162
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
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-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide
CID 106467102

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide (CID 106466969) is 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCCN1CCNCC1.
What is the InChIKey of 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide?
The InChIKey is GSGDSVVYFXFIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN6O2S/c1-15-9(8(10)13-14-15)19(17,18)12-4-7-16-5-2-11-3-6-16/h11-12H,2-7H2,1H3.
What are the key properties of 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide has a molecular weight of 353.25 g/mol, XLogP of -1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(2-piperazin-1-ylethyl)triazole-4-sulfonamide is sourced from PubChem (CID 106466969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).