methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate

C16H15N5O5S — CID 14750478

IUPACmethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H15N5O5S/c1-9-8-10(2)21-16(17-9)18-13(19-21)14(22)20-27(24,25)12-7-5-4-6-11(12)15(23)26-3/h4-8H,1-3H3,(H,20,22)
InChIKeySFFGXMCTKABPRA-UHFFFAOYSA-N
MW389.39 g/mol
LogP0.65
Rot. Bonds4

About methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate

methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate (PubChem CID 14750478) has the molecular formula C16H15N5O5S and a molecular weight of 389.39 g/mol. Its IUPAC name is methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate
PubChem CID14750478
Molecular FormulaC16H15N5O5S
Molecular Weight389.39 g/mol
Exact Mass389.08
IUPAC Namemethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H15N5O5S/c1-9-8-10(2)21-16(17-9)18-13(19-21)14(22)20-27(24,25)12-7-5-4-6-11(12)15(23)26-3/h4-8H,1-3H3,(H,20,22)
InChIKeySFFGXMCTKABPRA-UHFFFAOYSA-N
XLogP0.65
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate with MolForge

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Related Compounds

Sulfometuron-methyl
CID 52997
Methyl 2-{[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 2243291
Methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate
CID 23602110
[3-(Dimethylsulfamoyl)phenyl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2572927
Methyl 2-[[[4-(fluoromethyl)-6-methylpyrimidin-2-yl]aminocarbonyl]aminosulfonyl]benzoate
CID 20251497
Methyl 3-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 44210390
N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate
CID 44123405
Methyl o-(((((4,6-dimethyl-2-pyrimidinyl)amino)carbonyl)amino)sulphonyl)benzoate, monopotassium salt
CID 15375486
Methyl o-(((((4,6-dimethyl-2-pyrimidinyl)amino)carbonyl)amino)sulphonyl)benzoate, monosodium salt
CID 44145208
Potassium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 139596411
Sodium methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 139596557
Methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate
CID 166371059

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate (CID 14750478) is methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate?
The InChIKey is SFFGXMCTKABPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5S/c1-9-8-10(2)21-16(17-9)18-13(19-21)14(22)20-27(24,25)12-7-5-4-6-11(12)15(23)26-3/h4-8H,1-3H3,(H,20,22).
What are the key properties of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate?
methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate has a molecular weight of 389.39 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)sulfamoyl]benzoate is sourced from PubChem (CID 14750478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).