3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid

C11H10N4O3S — CID 22944500

IUPAC3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid
SMILESCC1=Nn2nc(-c3cccc(S(=O)(=O)O)c3)nc2C1
InChIInChI=1S/C11H10N4O3S/c1-7-5-10-12-11(14-15(10)13-7)8-3-2-4-9(6-8)19(16,17)18/h2-4,6H,5H2,1H3,(H,16,17,18)
InChIKeyILLDABJWWFWVBX-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.97
Rot. Bonds2

About 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid

3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid (PubChem CID 22944500) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid
PubChem CID22944500
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid
SMILESCC1=Nn2nc(-c3cccc(S(=O)(=O)O)c3)nc2C1
InChIInChI=1S/C11H10N4O3S/c1-7-5-10-12-11(14-15(10)13-7)8-3-2-4-9(6-8)19(16,17)18/h2-4,6H,5H2,1H3,(H,16,17,18)
InChIKeyILLDABJWWFWVBX-UHFFFAOYSA-N
XLogP0.97
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride
CID 157436866
3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
CID 122392165
3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid
CID 57468919
3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid
CID 23338646
3-(2,6-dimethoxyphenyl)benzenesulfonic acid
CID 87742445
3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid
CID 88792171
5-(3-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylic acid
CID 83897712
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylmorpholine
CID 53042642
CID 87378552
CID 87378552
3-acetylbenzenesulfonic acid;hydrochloride
CID 174615071
3-(2-ethyl-3H-1,2-oxazol-5-yl)benzenesulfonic acid;hydrate
CID 172825657
2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid
CID 10233556

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid (CID 22944500) is 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid is CC1=Nn2nc(-c3cccc(S(=O)(=O)O)c3)nc2C1.
What is the InChIKey of 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid?
The InChIKey is ILLDABJWWFWVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-7-5-10-12-11(14-15(10)13-7)8-3-2-4-9(6-8)19(16,17)18/h2-4,6H,5H2,1H3,(H,16,17,18).
What are the key properties of 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid?
3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid has a molecular weight of 278.29 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 22944500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).