methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate

C16H17N5O4S — CID 23602110

IUPACmethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H17N5O4S/c1-10-8-11(2)21-16(18-10)19-14(20-21)9-17-26(23,24)13-7-5-4-6-12(13)15(22)25-3/h4-8,17H,9H2,1-3H3
InChIKeyDSKMSDASRCIKFA-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.01
Rot. Bonds5

About methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate

methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate (PubChem CID 23602110) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate
PubChem CID23602110
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Namemethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H17N5O4S/c1-10-8-11(2)21-16(18-10)19-14(20-21)9-17-26(23,24)13-7-5-4-6-12(13)15(22)25-3/h4-8,17H,9H2,1-3H3
InChIKeyDSKMSDASRCIKFA-UHFFFAOYSA-N
XLogP1.01
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate (CID 23602110) is methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NCc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate?
The InChIKey is DSKMSDASRCIKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-10-8-11(2)21-16(18-10)19-14(20-21)9-17-26(23,24)13-7-5-4-6-12(13)15(22)25-3/h4-8,17H,9H2,1-3H3.
What are the key properties of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate?
methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate has a molecular weight of 375.41 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 23602110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).