methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate

C9H17N5O5S — CID 104816662

IUPACmethyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate
SMILESCCOc1n[nH]c(NS(=O)(=O)N(C)CCC(=O)OC)n1
InChIInChI=1S/C9H17N5O5S/c1-4-19-9-10-8(11-12-9)13-20(16,17)14(2)6-5-7(15)18-3/h4-6H2,1-3H3,(H2,10,11,12,13)
InChIKeyJEEUSHQIMNNVBV-UHFFFAOYSA-N
MW307.33 g/mol
LogP-0.64
Rot. Bonds8

About methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate

methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate (PubChem CID 104816662) has the molecular formula C9H17N5O5S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate
PubChem CID104816662
Molecular FormulaC9H17N5O5S
Molecular Weight307.33 g/mol
Exact Mass307.10
IUPAC Namemethyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate
SMILESCCOc1n[nH]c(NS(=O)(=O)N(C)CCC(=O)OC)n1
InChIInChI=1S/C9H17N5O5S/c1-4-19-9-10-8(11-12-9)13-20(16,17)14(2)6-5-7(15)18-3/h4-6H2,1-3H3,(H2,10,11,12,13)
InChIKeyJEEUSHQIMNNVBV-UHFFFAOYSA-N
XLogP-0.64
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate (CID 104816662) is methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate is CCOc1n[nH]c(NS(=O)(=O)N(C)CCC(=O)OC)n1.
What is the InChIKey of methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate?
The InChIKey is JEEUSHQIMNNVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O5S/c1-4-19-9-10-8(11-12-9)13-20(16,17)14(2)6-5-7(15)18-3/h4-6H2,1-3H3,(H2,10,11,12,13).
What are the key properties of methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate?
methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate has a molecular weight of 307.33 g/mol, XLogP of -0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl-methylamino]propanoate is sourced from PubChem (CID 104816662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).