5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide

C8H11BrN6O2S — CID 106466933

IUPAC5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide
SMILESCN(Cc1cn[nH]c1)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H11BrN6O2S/c1-14(5-6-3-10-11-4-6)18(16,17)8-7(9)12-13-15(8)2/h3-4H,5H2,1-2H3,(H,10,11)
InChIKeyHLTODVPEDJMZHF-UHFFFAOYSA-N
MW335.19 g/mol
LogP0.12
Rot. Bonds4

About 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide

5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide (PubChem CID 106466933) has the molecular formula C8H11BrN6O2S and a molecular weight of 335.19 g/mol. Its IUPAC name is 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide
PubChem CID106466933
Molecular FormulaC8H11BrN6O2S
Molecular Weight335.19 g/mol
Exact Mass333.98
IUPAC Name5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide
SMILESCN(Cc1cn[nH]c1)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H11BrN6O2S/c1-14(5-6-3-10-11-4-6)18(16,17)8-7(9)12-13-15(8)2/h3-4H,5H2,1-2H3,(H,10,11)
InChIKeyHLTODVPEDJMZHF-UHFFFAOYSA-N
XLogP0.12
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide (CID 106466933) is 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide is CN(Cc1cn[nH]c1)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide?
The InChIKey is HLTODVPEDJMZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN6O2S/c1-14(5-6-3-10-11-4-6)18(16,17)8-7(9)12-13-15(8)2/h3-4H,5H2,1-2H3,(H,10,11).
What are the key properties of 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide?
5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide has a molecular weight of 335.19 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,3-dimethyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide is sourced from PubChem (CID 106466933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).