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

C9H16BrClN4O2S — CID 106170113

IUPAC5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
SMILESCCC(C)(CCCl)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H16BrClN4O2S/c1-4-9(2,5-6-11)13-18(16,17)8-7(10)12-14-15(8)3/h13H,4-6H2,1-3H3
InChIKeySNXKPUBXWHMGEY-UHFFFAOYSA-N
MW359.68 g/mol
LogP1.65
Rot. Bonds6

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

5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106170113) has the molecular formula C9H16BrClN4O2S and a molecular weight of 359.68 g/mol. Its IUPAC name is 5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106170113
Molecular FormulaC9H16BrClN4O2S
Molecular Weight359.68 g/mol
Exact Mass357.99
IUPAC Name5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
SMILESCCC(C)(CCCl)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H16BrClN4O2S/c1-4-9(2,5-6-11)13-18(16,17)8-7(10)12-14-15(8)3/h13H,4-6H2,1-3H3
InChIKeySNXKPUBXWHMGEY-UHFFFAOYSA-N
XLogP1.65
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide (CID 106170113) is 5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide is CCC(C)(CCCl)NS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is SNXKPUBXWHMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrClN4O2S/c1-4-9(2,5-6-11)13-18(16,17)8-7(10)12-14-15(8)3/h13H,4-6H2,1-3H3.
What are the key properties of 5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 359.68 g/mol, XLogP of 1.65, 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-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106170113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).