2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid

C10H9FN4O4S — CID 81434979

IUPAC2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ncn[nH]2)cc(C(=O)O)c1F
InChIInChI=1S/C10H9FN4O4S/c1-5-2-6(3-7(8(5)11)9(16)17)20(18,19)15-10-12-4-13-14-10/h2-4H,1H3,(H,16,17)(H2,12,13,14,15)
InChIKeyOMYQUWITHLTGBL-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.75
Rot. Bonds4

About 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid

2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid (PubChem CID 81434979) has the molecular formula C10H9FN4O4S and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid
PubChem CID81434979
Molecular FormulaC10H9FN4O4S
Molecular Weight300.27 g/mol
Exact Mass300.03
IUPAC Name2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ncn[nH]2)cc(C(=O)O)c1F
InChIInChI=1S/C10H9FN4O4S/c1-5-2-6(3-7(8(5)11)9(16)17)20(18,19)15-10-12-4-13-14-10/h2-4H,1H3,(H,16,17)(H2,12,13,14,15)
InChIKeyOMYQUWITHLTGBL-UHFFFAOYSA-N
XLogP0.75
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-difluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55152036
2-fluoro-3-methyl-5-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
CID 81426344
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 2348802
1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 63666659
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
2-fluoro-5-methyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62945149
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
CID 81426532
2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid
CID 81434533
3-acetyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62944136
5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81426683
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid (CID 81434979) is 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid is Cc1cc(S(=O)(=O)Nc2ncn[nH]2)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid?
The InChIKey is OMYQUWITHLTGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O4S/c1-5-2-6(3-7(8(5)11)9(16)17)20(18,19)15-10-12-4-13-14-10/h2-4H,1H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid?
2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid has a molecular weight of 300.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 81434979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).