3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid

C13H16N4O4S — CID 166214922

IUPAC3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1cn(C)nn1
InChIInChI=1S/C13H16N4O4S/c1-8(2)10-5-4-9(13(18)19)6-11(10)22(20,21)15-12-7-17(3)16-14-12/h4-8,15H,1-3H3,(H,18,19)
InChIKeyDJSADTTZXXYNLP-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.44
Rot. Bonds5

About 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid

3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid (PubChem CID 166214922) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid
PubChem CID166214922
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1cn(C)nn1
InChIInChI=1S/C13H16N4O4S/c1-8(2)10-5-4-9(13(18)19)6-11(10)22(20,21)15-12-7-17(3)16-14-12/h4-8,15H,1-3H3,(H,18,19)
InChIKeyDJSADTTZXXYNLP-UHFFFAOYSA-N
XLogP1.44
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
CID 56797596
3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 60532852
3-[(2,5-difluorophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 60532983
3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
CID 154757722
2-methyl-N-(1-methyltriazol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 166351219
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973
3-[(1-morpholin-4-ylcyclopropyl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
CID 146129064
3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
CID 136539192
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid
CID 132968723
3-amino-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 81471487
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107045044

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid?
The IUPAC name of 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid (CID 166214922) is 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid?
The canonical SMILES for 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1cn(C)nn1.
What is the InChIKey of 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid?
The InChIKey is DJSADTTZXXYNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-8(2)10-5-4-9(13(18)19)6-11(10)22(20,21)15-12-7-17(3)16-14-12/h4-8,15H,1-3H3,(H,18,19).
What are the key properties of 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid?
3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid has a molecular weight of 324.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 166214922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).