methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate

C16H17N5O7S — CID 15477134

IUPACmethyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate
SMILESCOC(=O)c1cccc(OC)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)n2n1
InChIInChI=1S/C16H17N5O7S/c1-25-10-7-5-6-9(14(22)27-3)12(10)29(23,24)20-15-18-13-11(26-2)8-17-16(28-4)21(13)19-15/h5-8H,1-4H3,(H,19,20)
InChIKeyRLMLVKBBYBTURV-UHFFFAOYSA-N
MW423.41 g/mol
LogP0.74
Rot. Bonds7

About methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate

methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate (PubChem CID 15477134) has the molecular formula C16H17N5O7S and a molecular weight of 423.41 g/mol. Its IUPAC name is methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate
PubChem CID15477134
Molecular FormulaC16H17N5O7S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Namemethyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate
SMILESCOC(=O)c1cccc(OC)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)n2n1
InChIInChI=1S/C16H17N5O7S/c1-25-10-7-5-6-9(14(22)27-3)12(10)29(23,24)20-15-18-13-11(26-2)8-17-16(28-4)21(13)19-15/h5-8H,1-4H3,(H,19,20)
InChIKeyRLMLVKBBYBTURV-UHFFFAOYSA-N
XLogP0.74
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate?
The IUPAC name of methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate (CID 15477134) is methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate?
The canonical SMILES for methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate is COC(=O)c1cccc(OC)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)n2n1.
What is the InChIKey of methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate?
The InChIKey is RLMLVKBBYBTURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O7S/c1-25-10-7-5-6-9(14(22)27-3)12(10)29(23,24)20-15-18-13-11(26-2)8-17-16(28-4)21(13)19-15/h5-8H,1-4H3,(H,19,20).
What are the key properties of methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate?
methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate has a molecular weight of 423.41 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfamoyl]-3-methoxybenzoate is sourced from PubChem (CID 15477134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).