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

C10H19BrN4O4S — CID 103354561

IUPAC5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide
SMILESCOCCOCCCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H19BrN4O4S/c1-15-10(9(11)13-14-15)20(16,17)12-5-3-4-6-19-8-7-18-2/h12H,3-8H2,1-2H3
InChIKeyGAWVYANVAJQEMJ-UHFFFAOYSA-N
MW371.26 g/mol
LogP0.30
Rot. Bonds10

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

5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide (PubChem CID 103354561) has the molecular formula C10H19BrN4O4S and a molecular weight of 371.26 g/mol. Its IUPAC name is 5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide
PubChem CID103354561
Molecular FormulaC10H19BrN4O4S
Molecular Weight371.26 g/mol
Exact Mass370.03
IUPAC Name5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide
SMILESCOCCOCCCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H19BrN4O4S/c1-15-10(9(11)13-14-15)20(16,17)12-5-3-4-6-19-8-7-18-2/h12H,3-8H2,1-2H3
InChIKeyGAWVYANVAJQEMJ-UHFFFAOYSA-N
XLogP0.30
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide (CID 103354561) is 5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide is COCCOCCCCNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is GAWVYANVAJQEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN4O4S/c1-15-10(9(11)13-14-15)20(16,17)12-5-3-4-6-19-8-7-18-2/h12H,3-8H2,1-2H3.
What are the key properties of 5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 371.26 g/mol, XLogP of 0.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(2-methoxyethoxy)butyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 103354561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).