ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate

C15H15F3N4O7S — CID 23295713

IUPACethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(OCC(F)(F)F)n(C)c1=O
InChIInChI=1S/C15H15F3N4O7S/c1-3-28-11(23)9-6-4-5-7-10(9)30(26,27)20-12(24)22-14(25)21(2)13(19-22)29-8-15(16,17)18/h4-7H,3,8H2,1-2H3,(H,20,24)
InChIKeyDMXMPQRGLMESCT-UHFFFAOYSA-N
MW452.37 g/mol
LogP0.65
Rot. Bonds6

About ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate

ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate (PubChem CID 23295713) has the molecular formula C15H15F3N4O7S and a molecular weight of 452.37 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate
PubChem CID23295713
Molecular FormulaC15H15F3N4O7S
Molecular Weight452.37 g/mol
Exact Mass452.06
IUPAC Nameethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(OCC(F)(F)F)n(C)c1=O
InChIInChI=1S/C15H15F3N4O7S/c1-3-28-11(23)9-6-4-5-7-10(9)30(26,27)20-12(24)22-14(25)21(2)13(19-22)29-8-15(16,17)18/h4-7H,3,8H2,1-2H3,(H,20,24)
InChIKeyDMXMPQRGLMESCT-UHFFFAOYSA-N
XLogP0.65
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate (CID 23295713) is ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate is CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(OCC(F)(F)F)n(C)c1=O.
What is the InChIKey of ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate?
The InChIKey is DMXMPQRGLMESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O7S/c1-3-28-11(23)9-6-4-5-7-10(9)30(26,27)20-12(24)22-14(25)21(2)13(19-22)29-8-15(16,17)18/h4-7H,3,8H2,1-2H3,(H,20,24).
What are the key properties of ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate?
ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate has a molecular weight of 452.37 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate is sourced from PubChem (CID 23295713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).