4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid

C12H12N4O4S — CID 114387125

IUPAC4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1nccnn1
InChIInChI=1S/C12H12N4O4S/c1-2-8-3-4-9(11(17)18)7-10(8)21(19,20)16-12-13-5-6-14-15-12/h3-7H,2H2,1H3,(H,17,18)(H,13,15,16)
InChIKeyRGDOASCTOQDFKU-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.93
Rot. Bonds5

About 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid

4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid (PubChem CID 114387125) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
PubChem CID114387125
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1nccnn1
InChIInChI=1S/C12H12N4O4S/c1-2-8-3-4-9(11(17)18)7-10(8)21(19,20)16-12-13-5-6-14-15-12/h3-7H,2H2,1H3,(H,17,18)(H,13,15,16)
InChIKeyRGDOASCTOQDFKU-UHFFFAOYSA-N
XLogP0.93
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 115571542
4-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 114387082
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911938
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
5-fluoro-2-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 106081960
4-ethyl-3-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 56813250
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 115571544
4-ethyl-3-[(1-methyl-6-oxo-3-pyridinyl)sulfamoyl]benzoic acid
CID 56796410
4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63226617
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid (CID 114387125) is 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1nccnn1.
What is the InChIKey of 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid?
The InChIKey is RGDOASCTOQDFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-2-8-3-4-9(11(17)18)7-10(8)21(19,20)16-12-13-5-6-14-15-12/h3-7H,2H2,1H3,(H,17,18)(H,13,15,16).
What are the key properties of 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid?
4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid has a molecular weight of 308.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 114387125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).