8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid

C11H8N4O3S — CID 10636168

IUPAC8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid
SMILESCSc1ccc2c(c1)n1ncc(C(=O)O)c1n[n+]2[O-]
InChIInChI=1S/C11H8N4O3S/c1-19-6-2-3-8-9(4-6)14-10(13-15(8)18)7(5-12-14)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyVTBYMXIMEANITK-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.94
Rot. Bonds2

About 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid

8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid (PubChem CID 10636168) has the molecular formula C11H8N4O3S and a molecular weight of 276.28 g/mol. Its IUPAC name is 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid.

Molecular Properties

Compound Name8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid
PubChem CID10636168
Molecular FormulaC11H8N4O3S
Molecular Weight276.28 g/mol
Exact Mass276.03
IUPAC Name8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid
SMILESCSc1ccc2c(c1)n1ncc(C(=O)O)c1n[n+]2[O-]
InChIInChI=1S/C11H8N4O3S/c1-19-6-2-3-8-9(4-6)14-10(13-15(8)18)7(5-12-14)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyVTBYMXIMEANITK-UHFFFAOYSA-N
XLogP0.94
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid?
The IUPAC name of 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid (CID 10636168) is 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid.
What is the SMILES notation for 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid?
The canonical SMILES for 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid is CSc1ccc2c(c1)n1ncc(C(=O)O)c1n[n+]2[O-].
What is the InChIKey of 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid?
The InChIKey is VTBYMXIMEANITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S/c1-19-6-2-3-8-9(4-6)14-10(13-15(8)18)7(5-12-14)11(16)17/h2-5H,1H3,(H,16,17).
What are the key properties of 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid?
8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid has a molecular weight of 276.28 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylic acid is sourced from PubChem (CID 10636168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).