3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid

C11H14N4O4S2 — CID 139014035

IUPAC3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid
SMILESCn1cnc(CCCNS(=O)(=O)c2ccsc2C(=O)O)n1
InChIInChI=1S/C11H14N4O4S2/c1-15-7-12-9(14-15)3-2-5-13-21(18,19)8-4-6-20-10(8)11(16)17/h4,6-7,13H,2-3,5H2,1H3,(H,16,17)
InChIKeySXBCLVUZKGLJHZ-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.49
Rot. Bonds7

About 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid

3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 139014035) has the molecular formula C11H14N4O4S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID139014035
Molecular FormulaC11H14N4O4S2
Molecular Weight330.39 g/mol
Exact Mass330.05
IUPAC Name3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid
SMILESCn1cnc(CCCNS(=O)(=O)c2ccsc2C(=O)O)n1
InChIInChI=1S/C11H14N4O4S2/c1-15-7-12-9(14-15)3-2-5-13-21(18,19)8-4-6-20-10(8)11(16)17/h4,6-7,13H,2-3,5H2,1H3,(H,16,17)
InChIKeySXBCLVUZKGLJHZ-UHFFFAOYSA-N
XLogP0.49
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(butylsulfamoyl)thiophene-2-carboxylic acid
CID 17221125
3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid
CID 60745563
3-(5-hydroxypentylsulfamoyl)thiophene-2-carboxylic acid
CID 107316565
3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid
CID 113326823
3-[[3-(diethylamino)-3-oxopropyl]sulfamoyl]thiophene-2-carboxylic acid
CID 60925499
3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 60709040
3-[2-[di(propan-2-yl)amino]ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43235766
3-(2,2-dimethylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 61167041
3-(dimethylaminosulfamoyl)thiophene-2-carboxylic acid
CID 83004979
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 62499441
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106093530
3-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106032772

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid (CID 139014035) is 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid is Cn1cnc(CCCNS(=O)(=O)c2ccsc2C(=O)O)n1.
What is the InChIKey of 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is SXBCLVUZKGLJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S2/c1-15-7-12-9(14-15)3-2-5-13-21(18,19)8-4-6-20-10(8)11(16)17/h4,6-7,13H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid?
3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 139014035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).