5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide

C8H15BrN4O3S — CID 103354675

IUPAC5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H15BrN4O3S/c1-6(2)16-5-4-10-17(14,15)8-7(9)11-12-13(8)3/h6,10H,4-5H2,1-3H3
InChIKeyHWMWKYKEMFUVTB-UHFFFAOYSA-N
MW327.20 g/mol
LogP0.28
Rot. Bonds6

About 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide

5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide (PubChem CID 103354675) has the molecular formula C8H15BrN4O3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide
PubChem CID103354675
Molecular FormulaC8H15BrN4O3S
Molecular Weight327.20 g/mol
Exact Mass326.00
IUPAC Name5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H15BrN4O3S/c1-6(2)16-5-4-10-17(14,15)8-7(9)11-12-13(8)3/h6,10H,4-5H2,1-3H3
InChIKeyHWMWKYKEMFUVTB-UHFFFAOYSA-N
XLogP0.28
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide
CID 106468008
5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide
CID 106543940
5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide
CID 106898551
5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-3-methyltriazole-4-sulfonamide
CID 106898590
5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide
CID 103354546
5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide
CID 103354561
5-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 103354564
4-(5-Bromo-3-methyltriazol-4-yl)sulfonylmorpholine-2-carbonitrile
CID 103354571
5-bromo-N-[2-(2-hydroxyethoxy)ethyl]-3-methyltriazole-4-sulfonamide
CID 103354585
5-bromo-N-(2-hydroxy-3-methoxypropyl)-3-methyltriazole-4-sulfonamide
CID 103354591
5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide
CID 103354604
5-bromo-N-(2-ethoxypropyl)-3-methyltriazole-4-sulfonamide
CID 103354605

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide (CID 103354675) is 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide is CC(C)OCCNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide?
The InChIKey is HWMWKYKEMFUVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN4O3S/c1-6(2)16-5-4-10-17(14,15)8-7(9)11-12-13(8)3/h6,10H,4-5H2,1-3H3.
What are the key properties of 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide has a molecular weight of 327.20 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(2-propan-2-yloxyethyl)triazole-4-sulfonamide is sourced from PubChem (CID 103354675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).