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

C8H14Br2N4O2S — CID 106468465

IUPAC5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCC(Br)CC(C)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H14Br2N4O2S/c1-5(9)4-6(2)12-17(15,16)8-7(10)11-13-14(8)3/h5-6,12H,4H2,1-3H3
InChIKeyLFKMDYPXUAXWTK-UHFFFAOYSA-N
MW390.10 g/mol
LogP1.42
Rot. Bonds5

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

5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106468465) has the molecular formula C8H14Br2N4O2S and a molecular weight of 390.10 g/mol. Its IUPAC name is 5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106468465
Molecular FormulaC8H14Br2N4O2S
Molecular Weight390.10 g/mol
Exact Mass387.92
IUPAC Name5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCC(Br)CC(C)NS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H14Br2N4O2S/c1-5(9)4-6(2)12-17(15,16)8-7(10)11-13-14(8)3/h5-6,12H,4H2,1-3H3
InChIKeyLFKMDYPXUAXWTK-UHFFFAOYSA-N
XLogP1.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 51.42
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-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468442
5-bromo-3-methyl-N-(3-methylpentan-2-yl)triazole-4-sulfonamide
CID 103354533
5-bromo-N-(1-chloro-4-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106356450
5-bromo-N-hexan-3-yl-3-methyltriazole-4-sulfonamide
CID 103354548
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N-ethylpropanamide
CID 106467617
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256
5-bromo-N-[1-(4-bromophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106466652
5-bromo-N-(2-hydroxy-4-methylpentyl)-3-methyltriazole-4-sulfonamide
CID 103354596
N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316126
5-bromo-N-(2-hydroxy-3-methylbutyl)-3-methyltriazole-4-sulfonamide
CID 106466889
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835
(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid
CID 106465762

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106468465) is 5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide is CC(Br)CC(C)NS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is LFKMDYPXUAXWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2N4O2S/c1-5(9)4-6(2)12-17(15,16)8-7(10)11-13-14(8)3/h5-6,12H,4H2,1-3H3.
What are the key properties of 5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 390.10 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106468465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).