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

C9H16Br2N4O2S — CID 106468442

IUPAC5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H16Br2N4O2S/c1-6(2)4-7(5-10)13-18(16,17)9-8(11)12-14-15(9)3/h6-7,13H,4-5H2,1-3H3
InChIKeyLSGOQXJEJSQLHL-UHFFFAOYSA-N
MW404.13 g/mol
LogP1.67
Rot. Bonds6

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

5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106468442) has the molecular formula C9H16Br2N4O2S and a molecular weight of 404.13 g/mol. Its IUPAC name is 5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106468442
Molecular FormulaC9H16Br2N4O2S
Molecular Weight404.13 g/mol
Exact Mass401.94
IUPAC Name5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCC(C)CC(CBr)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H16Br2N4O2S/c1-6(2)4-7(5-10)13-18(16,17)9-8(11)12-14-15(9)3/h6-7,13H,4-5H2,1-3H3
InChIKeyLSGOQXJEJSQLHL-UHFFFAOYSA-N
XLogP1.67
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.13
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468465
5-bromo-N-hexan-3-yl-3-methyltriazole-4-sulfonamide
CID 103354548
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256
5-bromo-3-methyl-N-(3-methylpentan-2-yl)triazole-4-sulfonamide
CID 103354533
5-bromo-N-(2-hydroxy-4-methylpentyl)-3-methyltriazole-4-sulfonamide
CID 103354596
5-bromo-N-(1-chloro-4-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106356450
5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106898562
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N-ethylpropanamide
CID 106467617
5-bromo-N-[1-(4-bromophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106466652
2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 106466045
5-bromo-N-(2-hydroxy-3-methylbutyl)-3-methyltriazole-4-sulfonamide
CID 106466889

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106468442) is 5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide is CC(C)CC(CBr)NS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is LSGOQXJEJSQLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Br2N4O2S/c1-6(2)4-7(5-10)13-18(16,17)9-8(11)12-14-15(9)3/h6-7,13H,4-5H2,1-3H3.
What are the key properties of 5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 404.13 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106468442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).