5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide

C10H17BrN4O3S — CID 103354641

IUPAC5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Br)nnn1C)C1CCOCC1
InChIInChI=1S/C10H17BrN4O3S/c1-7(8-3-5-18-6-4-8)13-19(16,17)10-9(11)12-14-15(10)2/h7-8,13H,3-6H2,1-2H3
InChIKeyJYYYXIDNNBIFPA-UHFFFAOYSA-N
MW353.24 g/mol
LogP0.67
Rot. Bonds4

About 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide (PubChem CID 103354641) has the molecular formula C10H17BrN4O3S and a molecular weight of 353.24 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide
PubChem CID103354641
Molecular FormulaC10H17BrN4O3S
Molecular Weight353.24 g/mol
Exact Mass352.02
IUPAC Name5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Br)nnn1C)C1CCOCC1
InChIInChI=1S/C10H17BrN4O3S/c1-7(8-3-5-18-6-4-8)13-19(16,17)10-9(11)12-14-15(10)2/h7-8,13H,3-6H2,1-2H3
InChIKeyJYYYXIDNNBIFPA-UHFFFAOYSA-N
XLogP0.67
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide (CID 103354641) is 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide is CC(NS(=O)(=O)c1c(Br)nnn1C)C1CCOCC1.
What is the InChIKey of 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide?
The InChIKey is JYYYXIDNNBIFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O3S/c1-7(8-3-5-18-6-4-8)13-19(16,17)10-9(11)12-14-15(10)2/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide has a molecular weight of 353.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[1-(oxan-4-yl)ethyl]triazole-4-sulfonamide is sourced from PubChem (CID 103354641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).