5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium

C19H12N4OS — CID 54584965

IUPAC5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
SMILES[O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C19H12N4OS/c24-23-17-7-6-14(13-4-2-1-3-5-13)10-18(17)22-19(21-23)16(11-20-22)15-8-9-25-12-15/h1-12H
InChIKeyZYIOCATWDYMRJE-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.91
Rot. Bonds2

About 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium

5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium (PubChem CID 54584965) has the molecular formula C19H12N4OS and a molecular weight of 344.40 g/mol. Its IUPAC name is 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium.

Molecular Properties

Compound Name5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
PubChem CID54584965
Molecular FormulaC19H12N4OS
Molecular Weight344.40 g/mol
Exact Mass344.07
IUPAC Name5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
SMILES[O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C19H12N4OS/c24-23-17-7-6-14(13-4-2-1-3-5-13)10-18(17)22-19(21-23)16(11-20-22)15-8-9-25-12-15/h1-12H
InChIKeyZYIOCATWDYMRJE-UHFFFAOYSA-N
XLogP3.91
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
The IUPAC name of 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium (CID 54584965) is 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium.
What is the SMILES notation for 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
The canonical SMILES for 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium is [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
The InChIKey is ZYIOCATWDYMRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4OS/c24-23-17-7-6-14(13-4-2-1-3-5-13)10-18(17)22-19(21-23)16(11-20-22)15-8-9-25-12-15/h1-12H.
What are the key properties of 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium has a molecular weight of 344.40 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium is sourced from PubChem (CID 54584965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).