methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate

C16H16N6O7S — CID 14677261

IUPACmethyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nn1cnn(-c2nc(OC)cc(OC)n2)c1=O
InChIInChI=1S/C16H16N6O7S/c1-27-12-8-13(28-2)19-15(18-12)22-16(24)21(9-17-22)20-30(25,26)11-7-5-4-6-10(11)14(23)29-3/h4-9,20H,1-3H3
InChIKeyFUBHWURTDGLZCF-UHFFFAOYSA-N
MW436.41 g/mol
LogP-0.44
Rot. Bonds7

About methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate

methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate (PubChem CID 14677261) has the molecular formula C16H16N6O7S and a molecular weight of 436.41 g/mol. Its IUPAC name is methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate
PubChem CID14677261
Molecular FormulaC16H16N6O7S
Molecular Weight436.41 g/mol
Exact Mass436.08
IUPAC Namemethyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nn1cnn(-c2nc(OC)cc(OC)n2)c1=O
InChIInChI=1S/C16H16N6O7S/c1-27-12-8-13(28-2)19-15(18-12)22-16(24)21(9-17-22)20-30(25,26)11-7-5-4-6-10(11)14(23)29-3/h4-9,20H,1-3H3
InChIKeyFUBHWURTDGLZCF-UHFFFAOYSA-N
XLogP-0.44
TPSA156.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate (CID 14677261) is methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Nn1cnn(-c2nc(OC)cc(OC)n2)c1=O.
What is the InChIKey of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate?
The InChIKey is FUBHWURTDGLZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O7S/c1-27-12-8-13(28-2)19-15(18-12)22-16(24)21(9-17-22)20-30(25,26)11-7-5-4-6-10(11)14(23)29-3/h4-9,20H,1-3H3.
What are the key properties of methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate?
methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate has a molecular weight of 436.41 g/mol, XLogP of -0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4,6-dimethoxypyrimidin-2-yl)-5-oxo-1,2,4-triazol-4-yl]sulfamoyl]benzoate is sourced from PubChem (CID 14677261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).