methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate

C18H18N4O4S — CID 53166663

IUPACmethyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1cccn2c(C3CCC3)nnc12
InChIInChI=1S/C18H18N4O4S/c1-26-18(23)13-8-2-3-10-15(13)27(24,25)21-14-9-5-11-22-16(12-6-4-7-12)19-20-17(14)22/h2-3,5,8-12,21H,4,6-7H2,1H3
InChIKeyJXXQWQCEYYHAMJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.58
Rot. Bonds5

About methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate

methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate (PubChem CID 53166663) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate
PubChem CID53166663
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Namemethyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1cccn2c(C3CCC3)nnc12
InChIInChI=1S/C18H18N4O4S/c1-26-18(23)13-8-2-3-10-15(13)27(24,25)21-14-9-5-11-22-16(12-6-4-7-12)19-20-17(14)22/h2-3,5,8-12,21H,4,6-7H2,1H3
InChIKeyJXXQWQCEYYHAMJ-UHFFFAOYSA-N
XLogP2.58
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate (CID 53166663) is methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Nc1cccn2c(C3CCC3)nnc12.
What is the InChIKey of methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate?
The InChIKey is JXXQWQCEYYHAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-26-18(23)13-8-2-3-10-15(13)27(24,25)21-14-9-5-11-22-16(12-6-4-7-12)19-20-17(14)22/h2-3,5,8-12,21H,4,6-7H2,1H3.
What are the key properties of methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate?
methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate has a molecular weight of 386.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)sulfamoyl]benzoate is sourced from PubChem (CID 53166663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).