5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide

C6H11BrN4O4S — CID 106466278

IUPAC5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide
SMILESCOCCONS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C6H11BrN4O4S/c1-11-6(5(7)8-9-11)16(12,13)10-15-4-3-14-2/h10H,3-4H2,1-2H3
InChIKeyLSAPYNLWITVTCH-UHFFFAOYSA-N
MW315.15 g/mol
LogP-0.57
Rot. Bonds6

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

5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide (PubChem CID 106466278) has the molecular formula C6H11BrN4O4S and a molecular weight of 315.15 g/mol. Its IUPAC name is 5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide
PubChem CID106466278
Molecular FormulaC6H11BrN4O4S
Molecular Weight315.15 g/mol
Exact Mass313.97
IUPAC Name5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide
SMILESCOCCONS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C6H11BrN4O4S/c1-11-6(5(7)8-9-11)16(12,13)10-15-4-3-14-2/h10H,3-4H2,1-2H3
InChIKeyLSAPYNLWITVTCH-UHFFFAOYSA-N
XLogP-0.57
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide (CID 106466278) is 5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide is COCCONS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide?
The InChIKey is LSAPYNLWITVTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN4O4S/c1-11-6(5(7)8-9-11)16(12,13)10-15-4-3-14-2/h10H,3-4H2,1-2H3.
What are the key properties of 5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide has a molecular weight of 315.15 g/mol, XLogP of -0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methoxyethoxy)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106466278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).