3-oxido-5-phenylthiatriazol-3-ium

C7H5N3OS — CID 533869

IUPAC3-oxido-5-phenylthiatriazol-3-ium
SMILES[O-][n+]1nsc(-c2ccccc2)n1
InChIInChI=1S/C7H5N3OS/c11-10-8-7(12-9-10)6-4-2-1-3-5-6/h1-5H
InChIKeySHQYHMDCHAHFSJ-UHFFFAOYSA-N
MW179.20 g/mol
LogP0.84
Rot. Bonds1

About 3-oxido-5-phenylthiatriazol-3-ium

3-oxido-5-phenylthiatriazol-3-ium (PubChem CID 533869) has the molecular formula C7H5N3OS and a molecular weight of 179.20 g/mol. Its IUPAC name is 3-oxido-5-phenylthiatriazol-3-ium.

Molecular Properties

Compound Name3-oxido-5-phenylthiatriazol-3-ium
PubChem CID533869
Molecular FormulaC7H5N3OS
Molecular Weight179.20 g/mol
Exact Mass179.02
IUPAC Name3-oxido-5-phenylthiatriazol-3-ium
SMILES[O-][n+]1nsc(-c2ccccc2)n1
InChIInChI=1S/C7H5N3OS/c11-10-8-7(12-9-10)6-4-2-1-3-5-6/h1-5H
InChIKeySHQYHMDCHAHFSJ-UHFFFAOYSA-N
XLogP0.84
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-oxido-5-phenylthiatriazol-3-ium?
The IUPAC name of 3-oxido-5-phenylthiatriazol-3-ium (CID 533869) is 3-oxido-5-phenylthiatriazol-3-ium.
What is the SMILES notation for 3-oxido-5-phenylthiatriazol-3-ium?
The canonical SMILES for 3-oxido-5-phenylthiatriazol-3-ium is [O-][n+]1nsc(-c2ccccc2)n1.
What is the InChIKey of 3-oxido-5-phenylthiatriazol-3-ium?
The InChIKey is SHQYHMDCHAHFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3OS/c11-10-8-7(12-9-10)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 3-oxido-5-phenylthiatriazol-3-ium?
3-oxido-5-phenylthiatriazol-3-ium has a molecular weight of 179.20 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-5-phenylthiatriazol-3-ium is sourced from PubChem (CID 533869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).