5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide

C7H11BrCl2N4O2S — CID 106468456

IUPAC5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC(C)(CCl)CCl
InChIInChI=1S/C7H11BrCl2N4O2S/c1-7(3-9,4-10)12-17(15,16)6-5(8)11-13-14(6)2/h12H,3-4H2,1-2H3
InChIKeyARJANJMMTIXVBI-UHFFFAOYSA-N
MW366.07 g/mol
LogP1.09
Rot. Bonds5

About 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106468456) has the molecular formula C7H11BrCl2N4O2S and a molecular weight of 366.07 g/mol. Its IUPAC name is 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106468456
Molecular FormulaC7H11BrCl2N4O2S
Molecular Weight366.07 g/mol
Exact Mass363.92
IUPAC Name5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC(C)(CCl)CCl
InChIInChI=1S/C7H11BrCl2N4O2S/c1-7(3-9,4-10)12-17(15,16)6-5(8)11-13-14(6)2/h12H,3-4H2,1-2H3
InChIKeyARJANJMMTIXVBI-UHFFFAOYSA-N
XLogP1.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.07
LogP ≤ 51.09
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-2-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468423
5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
CID 106846483
5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106466904
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-bromo-N-(1-chloro-4-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106356450
5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide
CID 106468498
5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-bromo-N-(2-ethylsulfonylethyl)-3-methyltriazole-4-sulfonamide
CID 103354565
5-bromo-N-(4-methoxy-2,2-dimethylbutyl)-3-methyltriazole-4-sulfonamide
CID 103354677
5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide
CID 106466972
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106468456) is 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NC(C)(CCl)CCl.
What is the InChIKey of 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is ARJANJMMTIXVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrCl2N4O2S/c1-7(3-9,4-10)12-17(15,16)6-5(8)11-13-14(6)2/h12H,3-4H2,1-2H3.
What are the key properties of 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 366.07 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106468456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).