5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide

C8H15BrN4O3S — CID 103354659

IUPAC5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H15BrN4O3S/c1-4-16-6-5-12(2)17(14,15)8-7(9)10-11-13(8)3/h4-6H2,1-3H3
InChIKeyWYHGEEBTKXPGCI-UHFFFAOYSA-N
MW327.20 g/mol
LogP0.23
Rot. Bonds6

About 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide

5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide (PubChem CID 103354659) has the molecular formula C8H15BrN4O3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide
PubChem CID103354659
Molecular FormulaC8H15BrN4O3S
Molecular Weight327.20 g/mol
Exact Mass326.00
IUPAC Name5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H15BrN4O3S/c1-4-16-6-5-12(2)17(14,15)8-7(9)10-11-13(8)3/h4-6H2,1-3H3
InChIKeyWYHGEEBTKXPGCI-UHFFFAOYSA-N
XLogP0.23
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide (CID 103354659) is 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide is CCOCCN(C)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide?
The InChIKey is WYHGEEBTKXPGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN4O3S/c1-4-16-6-5-12(2)17(14,15)8-7(9)10-11-13(8)3/h4-6H2,1-3H3.
What are the key properties of 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide?
5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide has a molecular weight of 327.20 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-ethoxyethyl)-N,3-dimethyltriazole-4-sulfonamide is sourced from PubChem (CID 103354659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).