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

C8H14N4O5S — CID 104818578

IUPACmethyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate
SMILESCCOc1n[nH]c(NS(=O)(=O)C(C)C(=O)OC)n1
InChIInChI=1S/C8H14N4O5S/c1-4-17-8-9-7(10-11-8)12-18(14,15)5(2)6(13)16-3/h5H,4H2,1-3H3,(H2,9,10,11,12)
InChIKeyQXMGXFLLCUXUCQ-UHFFFAOYSA-N
MW278.29 g/mol
LogP-0.49
Rot. Bonds6

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

methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate (PubChem CID 104818578) has the molecular formula C8H14N4O5S and a molecular weight of 278.29 g/mol. Its IUPAC name is methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate
PubChem CID104818578
Molecular FormulaC8H14N4O5S
Molecular Weight278.29 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate
SMILESCCOc1n[nH]c(NS(=O)(=O)C(C)C(=O)OC)n1
InChIInChI=1S/C8H14N4O5S/c1-4-17-8-9-7(10-11-8)12-18(14,15)5(2)6(13)16-3/h5H,4H2,1-3H3,(H2,9,10,11,12)
InChIKeyQXMGXFLLCUXUCQ-UHFFFAOYSA-N
XLogP-0.49
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate?
The IUPAC name of methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate (CID 104818578) is methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate is CCOc1n[nH]c(NS(=O)(=O)C(C)C(=O)OC)n1.
What is the InChIKey of methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate?
The InChIKey is QXMGXFLLCUXUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O5S/c1-4-17-8-9-7(10-11-8)12-18(14,15)5(2)6(13)16-3/h5H,4H2,1-3H3,(H2,9,10,11,12).
What are the key properties of methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate?
methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate has a molecular weight of 278.29 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate is sourced from PubChem (CID 104818578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).