5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid

C9H10N4O4S2 — CID 64512983

IUPAC5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C9H10N4O4S2/c1-13(3-7-10-5-11-12-7)19(16,17)8-2-6(4-18-8)9(14)15/h2,4-5H,3H2,1H3,(H,14,15)(H,10,11,12)
InChIKeyDJBCGSMONGMVAJ-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.39
Rot. Bonds5

About 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid

5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid (PubChem CID 64512983) has the molecular formula C9H10N4O4S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid
PubChem CID64512983
Molecular FormulaC9H10N4O4S2
Molecular Weight302.34 g/mol
Exact Mass302.01
IUPAC Name5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C9H10N4O4S2/c1-13(3-7-10-5-11-12-7)19(16,17)8-2-6(4-18-8)9(14)15/h2,4-5H,3H2,1H3,(H,14,15)(H,10,11,12)
InChIKeyDJBCGSMONGMVAJ-UHFFFAOYSA-N
XLogP0.39
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid (CID 64512983) is 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid is CN(Cc1ncn[nH]1)S(=O)(=O)c1cc(C(=O)O)cs1.
What is the InChIKey of 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid?
The InChIKey is DJBCGSMONGMVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S2/c1-13(3-7-10-5-11-12-7)19(16,17)8-2-6(4-18-8)9(14)15/h2,4-5H,3H2,1H3,(H,14,15)(H,10,11,12).
What are the key properties of 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid?
5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 302.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 64512983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).