5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid

C12H13FN4O4S — CID 131962969

IUPAC5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)cc(S(=O)(=O)Nc2nnn(C)c2C)cc1C(=O)O
InChIInChI=1S/C12H13FN4O4S/c1-6-9(12(18)19)4-8(5-10(6)13)22(20,21)15-11-7(2)17(3)16-14-11/h4-5,15H,1-3H3,(H,18,19)
InChIKeyVMDOYDZVGAGQBD-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.07
Rot. Bonds4

About 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid

5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid (PubChem CID 131962969) has the molecular formula C12H13FN4O4S and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
PubChem CID131962969
Molecular FormulaC12H13FN4O4S
Molecular Weight328.33 g/mol
Exact Mass328.06
IUPAC Name5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)cc(S(=O)(=O)Nc2nnn(C)c2C)cc1C(=O)O
InChIInChI=1S/C12H13FN4O4S/c1-6-9(12(18)19)4-8(5-10(6)13)22(20,21)15-11-7(2)17(3)16-14-11/h4-5,15H,1-3H3,(H,18,19)
InChIKeyVMDOYDZVGAGQBD-UHFFFAOYSA-N
XLogP1.07
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-benzyl-2-hydroxyphenyl)sulfamoyl]-3-fluoro-2-methylbenzoic acid
CID 146146613
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
2-chloro-3-fluoro-5-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]benzoic acid
CID 81451707
3-bromo-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoic acid
CID 79568457
2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid
CID 81434979
2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024812
N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
CID 86799386
5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-hydroxybenzoic acid
CID 29042030
2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 104617545
5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid
CID 103962212
2-fluoro-3-methyl-5-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
CID 81426344
5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid
CID 117375453

Frequently Asked Questions

What is the IUPAC name of 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid (CID 131962969) is 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid is Cc1c(F)cc(S(=O)(=O)Nc2nnn(C)c2C)cc1C(=O)O.
What is the InChIKey of 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid?
The InChIKey is VMDOYDZVGAGQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O4S/c1-6-9(12(18)19)4-8(5-10(6)13)22(20,21)15-11-7(2)17(3)16-14-11/h4-5,15H,1-3H3,(H,18,19).
What are the key properties of 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid?
5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid has a molecular weight of 328.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethyltriazol-4-yl)sulfamoyl]-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 131962969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).