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

C7H12BrClN4O3S — CID 106185357

IUPAC5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CCl)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H12BrClN4O3S/c1-13-7(6(8)10-12-13)17(14,15)11-5(3-9)4-16-2/h5,11H,3-4H2,1-2H3
InChIKeyXVORZBXUFXGBLS-UHFFFAOYSA-N
MW347.62 g/mol
LogP0.11
Rot. Bonds6

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

5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106185357) has the molecular formula C7H12BrClN4O3S and a molecular weight of 347.62 g/mol. Its IUPAC name is 5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106185357
Molecular FormulaC7H12BrClN4O3S
Molecular Weight347.62 g/mol
Exact Mass345.95
IUPAC Name5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(CCl)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H12BrClN4O3S/c1-13-7(6(8)10-12-13)17(14,15)11-5(3-9)4-16-2/h5,11H,3-4H2,1-2H3
InChIKeyXVORZBXUFXGBLS-UHFFFAOYSA-N
XLogP0.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 50.11
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-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106185357) is 5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide is COCC(CCl)NS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is XVORZBXUFXGBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrClN4O3S/c1-13-7(6(8)10-12-13)17(14,15)11-5(3-9)4-16-2/h5,11H,3-4H2,1-2H3.
What are the key properties of 5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(1-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 347.62 g/mol, XLogP of 0.11, 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-chloro-3-methoxypropan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106185357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).