5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide

C12H23BrN4O2S — CID 103354630

IUPAC5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide
SMILESCCCCCC(C)(C)CNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C12H23BrN4O2S/c1-5-6-7-8-12(2,3)9-14-20(18,19)11-10(13)15-16-17(11)4/h14H,5-9H2,1-4H3
InChIKeyOQSZFOSFNUTEEL-UHFFFAOYSA-N
MW367.31 g/mol
LogP2.46
Rot. Bonds8

About 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide (PubChem CID 103354630) has the molecular formula C12H23BrN4O2S and a molecular weight of 367.31 g/mol. Its IUPAC name is 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide
PubChem CID103354630
Molecular FormulaC12H23BrN4O2S
Molecular Weight367.31 g/mol
Exact Mass366.07
IUPAC Name5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide
SMILESCCCCCC(C)(C)CNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C12H23BrN4O2S/c1-5-6-7-8-12(2,3)9-14-20(18,19)11-10(13)15-16-17(11)4/h14H,5-9H2,1-4H3
InChIKeyOQSZFOSFNUTEEL-UHFFFAOYSA-N
XLogP2.46
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(2,2-dimethylheptyl)-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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide (CID 103354630) is 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide is CCCCCC(C)(C)CNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is OQSZFOSFNUTEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN4O2S/c1-5-6-7-8-12(2,3)9-14-20(18,19)11-10(13)15-16-17(11)4/h14H,5-9H2,1-4H3.
What are the key properties of 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 367.31 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,2-dimethylheptyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 103354630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).