5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide

C7H12Br2N4O3S — CID 106185017

IUPAC5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CBr)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H12Br2N4O3S/c1-13-7(6(9)10-12-13)17(14,15)11-5(3-8)4-16-2/h5,11H,3-4H2,1-2H3
InChIKeyHBDWHASVCNEBLJ-UHFFFAOYSA-N
MW392.07 g/mol
LogP0.27
Rot. Bonds6

About 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106185017) has the molecular formula C7H12Br2N4O3S and a molecular weight of 392.07 g/mol. Its IUPAC name is 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106185017
Molecular FormulaC7H12Br2N4O3S
Molecular Weight392.07 g/mol
Exact Mass389.90
IUPAC Name5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CBr)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H12Br2N4O3S/c1-13-7(6(9)10-12-13)17(14,15)11-5(3-8)4-16-2/h5,11H,3-4H2,1-2H3
InChIKeyHBDWHASVCNEBLJ-UHFFFAOYSA-N
XLogP0.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.07
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106185017) is 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide is COCC(CBr)NS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is HBDWHASVCNEBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br2N4O3S/c1-13-7(6(9)10-12-13)17(14,15)11-5(3-8)4-16-2/h5,11H,3-4H2,1-2H3.
What are the key properties of 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 392.07 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-bromo-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106185017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).