sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate

C15H19N4NaO7S — CID 173004237

IUPACsodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
SMILESCCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.[H-].[Na+]
InChIInChI=1S/C15H18N4O7S.Na.H/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;;/h5-8H,4,9H2,1-3H3,(H,17,21);;/q;+1;-1
InChIKeyKJFPVOPICSQNST-UHFFFAOYSA-N
MW422.40 g/mol
LogP-2.78
Rot. Bonds6

About sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate

sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate (PubChem CID 173004237) has the molecular formula C15H19N4NaO7S and a molecular weight of 422.40 g/mol. Its IUPAC name is sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
PubChem CID173004237
Molecular FormulaC15H19N4NaO7S
Molecular Weight422.40 g/mol
Exact Mass422.09
IUPAC Namesodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
SMILESCCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.[H-].[Na+]
InChIInChI=1S/C15H18N4O7S.Na.H/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;;/h5-8H,4,9H2,1-3H3,(H,17,21);;/q;+1;-1
InChIKeyKJFPVOPICSQNST-UHFFFAOYSA-N
XLogP-2.78
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 5-2.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
The IUPAC name of sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate (CID 173004237) is sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate.
What is the SMILES notation for sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
The canonical SMILES for sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate is CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
The InChIKey is KJFPVOPICSQNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O7S.Na.H/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;;/h5-8H,4,9H2,1-3H3,(H,17,21);;/q;+1;-1.
What are the key properties of sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate has a molecular weight of 422.40 g/mol, XLogP of -2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate is sourced from PubChem (CID 173004237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).