3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid

C11H11FN4O4S — CID 79177663

IUPAC3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11FN4O4S/c1-16-6-13-15-10(16)5-14-21(19,20)9-3-2-7(11(17)18)4-8(9)12/h2-4,6,14H,5H2,1H3,(H,17,18)
InChIKeyZSOOKOZWJOJEOC-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.13
Rot. Bonds5

About 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid

3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 79177663) has the molecular formula C11H11FN4O4S and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
PubChem CID79177663
Molecular FormulaC11H11FN4O4S
Molecular Weight314.30 g/mol
Exact Mass314.05
IUPAC Name3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11FN4O4S/c1-16-6-13-15-10(16)5-14-21(19,20)9-3-2-7(11(17)18)4-8(9)12/h2-4,6,14H,5H2,1H3,(H,17,18)
InChIKeyZSOOKOZWJOJEOC-UHFFFAOYSA-N
XLogP0.13
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 60744737
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid
CID 79177921
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid
CID 79187222
3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 79177671
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390664
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61003991

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid (CID 79177663) is 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid is Cn1cnnc1CNS(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is ZSOOKOZWJOJEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O4S/c1-16-6-13-15-10(16)5-14-21(19,20)9-3-2-7(11(17)18)4-8(9)12/h2-4,6,14H,5H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid?
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid has a molecular weight of 314.30 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 79177663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).