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

C11H11FN4O4S — CID 60744737

IUPAC4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
SMILESCn1cnnc1CNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H11FN4O4S/c1-16-6-13-15-10(16)5-14-21(19,20)9-4-7(11(17)18)2-3-8(9)12/h2-4,6,14H,5H2,1H3,(H,17,18)
InChIKeyVPYDHNGIGNHYGM-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.13
Rot. Bonds5

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

4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 60744737) has the molecular formula C11H11FN4O4S and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
PubChem CID60744737
Molecular FormulaC11H11FN4O4S
Molecular Weight314.30 g/mol
Exact Mass314.05
IUPAC Name4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
SMILESCn1cnnc1CNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H11FN4O4S/c1-16-6-13-15-10(16)5-14-21(19,20)9-4-7(11(17)18)2-3-8(9)12/h2-4,6,14H,5H2,1H3,(H,17,18)
InChIKeyVPYDHNGIGNHYGM-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

3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 131918632
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 61044081
3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61003991
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-fluorobenzoic acid
CID 106168366

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid (CID 60744737) is 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid is Cn1cnnc1CNS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is VPYDHNGIGNHYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O4S/c1-16-6-13-15-10(16)5-14-21(19,20)9-4-7(11(17)18)2-3-8(9)12/h2-4,6,14H,5H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid?
4-fluoro-3-[(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 4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 60744737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).