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

C7H12N4O5S — CID 83096627

IUPACmethyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1nc(OC)n[nH]1
InChIInChI=1S/C7H12N4O5S/c1-15-5(12)3-4-17(13,14)11-6-8-7(16-2)10-9-6/h3-4H2,1-2H3,(H2,8,9,10,11)
InChIKeyUSPPTGLDLVSTGW-UHFFFAOYSA-N
MW264.26 g/mol
LogP-0.88
Rot. Bonds6

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

methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate (PubChem CID 83096627) has the molecular formula C7H12N4O5S and a molecular weight of 264.26 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate
PubChem CID83096627
Molecular FormulaC7H12N4O5S
Molecular Weight264.26 g/mol
Exact Mass264.05
IUPAC Namemethyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1nc(OC)n[nH]1
InChIInChI=1S/C7H12N4O5S/c1-15-5(12)3-4-17(13,14)11-6-8-7(16-2)10-9-6/h3-4H2,1-2H3,(H2,8,9,10,11)
InChIKeyUSPPTGLDLVSTGW-UHFFFAOYSA-N
XLogP-0.88
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate (CID 83096627) is methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1nc(OC)n[nH]1.
What is the InChIKey of methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate?
The InChIKey is USPPTGLDLVSTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O5S/c1-15-5(12)3-4-17(13,14)11-6-8-7(16-2)10-9-6/h3-4H2,1-2H3,(H2,8,9,10,11).
What are the key properties of methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate?
methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate has a molecular weight of 264.26 g/mol, XLogP of -0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]propanoate is sourced from PubChem (CID 83096627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).