4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid

C9H10N4O6S — CID 83102698

IUPAC4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1n[nH]c(NS(=O)(=O)c2cc(C(=O)O)oc2C)n1
InChIInChI=1S/C9H10N4O6S/c1-4-6(3-5(19-4)7(14)15)20(16,17)13-8-10-9(18-2)12-11-8/h3H,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyGKWLJSYKXMDFBY-UHFFFAOYSA-N
MW302.27 g/mol
LogP0.21
Rot. Bonds5

About 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid

4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid (PubChem CID 83102698) has the molecular formula C9H10N4O6S and a molecular weight of 302.27 g/mol. Its IUPAC name is 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
PubChem CID83102698
Molecular FormulaC9H10N4O6S
Molecular Weight302.27 g/mol
Exact Mass302.03
IUPAC Name4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1n[nH]c(NS(=O)(=O)c2cc(C(=O)O)oc2C)n1
InChIInChI=1S/C9H10N4O6S/c1-4-6(3-5(19-4)7(14)15)20(16,17)13-8-10-9(18-2)12-11-8/h3H,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyGKWLJSYKXMDFBY-UHFFFAOYSA-N
XLogP0.21
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid (CID 83102698) is 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid is COc1n[nH]c(NS(=O)(=O)c2cc(C(=O)O)oc2C)n1.
What is the InChIKey of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is GKWLJSYKXMDFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O6S/c1-4-6(3-5(19-4)7(14)15)20(16,17)13-8-10-9(18-2)12-11-8/h3H,1-2H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 302.27 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-1H-1,2,4-triazol-5-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 83102698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).