5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide

C7H10BrF3N4O3S — CID 106468008

IUPAC5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C7H10BrF3N4O3S/c1-15-6(5(8)13-14-15)19(16,17)12-2-3-18-4-7(9,10)11/h12H,2-4H2,1H3
InChIKeyQFRZYRJBUDUJDF-UHFFFAOYSA-N
MW367.15 g/mol
LogP0.43
Rot. Bonds6

About 5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide (PubChem CID 106468008) has the molecular formula C7H10BrF3N4O3S and a molecular weight of 367.15 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide
PubChem CID106468008
Molecular FormulaC7H10BrF3N4O3S
Molecular Weight367.15 g/mol
Exact Mass365.96
IUPAC Name5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C7H10BrF3N4O3S/c1-15-6(5(8)13-14-15)19(16,17)12-2-3-18-4-7(9,10)11/h12H,2-4H2,1H3
InChIKeyQFRZYRJBUDUJDF-UHFFFAOYSA-N
XLogP0.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide (CID 106468008) is 5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide?
The InChIKey is QFRZYRJBUDUJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrF3N4O3S/c1-15-6(5(8)13-14-15)19(16,17)12-2-3-18-4-7(9,10)11/h12H,2-4H2,1H3.
What are the key properties of 5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide has a molecular weight of 367.15 g/mol, XLogP of 0.43, 6 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-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-sulfonamide is sourced from PubChem (CID 106468008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).