5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide

C8H13BrN4O3S — CID 106466282

IUPAC5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NOC1CCCC1
InChIInChI=1S/C8H13BrN4O3S/c1-13-8(7(9)10-11-13)17(14,15)12-16-6-4-2-3-5-6/h6,12H,2-5H2,1H3
InChIKeyXFRCGHCBYTZCOW-UHFFFAOYSA-N
MW325.19 g/mol
LogP0.73
Rot. Bonds4

About 5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide

5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide (PubChem CID 106466282) has the molecular formula C8H13BrN4O3S and a molecular weight of 325.19 g/mol. Its IUPAC name is 5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide
PubChem CID106466282
Molecular FormulaC8H13BrN4O3S
Molecular Weight325.19 g/mol
Exact Mass323.99
IUPAC Name5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NOC1CCCC1
InChIInChI=1S/C8H13BrN4O3S/c1-13-8(7(9)10-11-13)17(14,15)12-16-6-4-2-3-5-6/h6,12H,2-5H2,1H3
InChIKeyXFRCGHCBYTZCOW-UHFFFAOYSA-N
XLogP0.73
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-cyclopentyloxy-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide (CID 106466282) is 5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NOC1CCCC1.
What is the InChIKey of 5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide?
The InChIKey is XFRCGHCBYTZCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O3S/c1-13-8(7(9)10-11-13)17(14,15)12-16-6-4-2-3-5-6/h6,12H,2-5H2,1H3.
What are the key properties of 5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide?
5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide has a molecular weight of 325.19 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106466282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).