3-phenyloxatriazol-3-ium-5-thiolate

C7H5N3OS — CID 13011662

IUPAC3-phenyloxatriazol-3-ium-5-thiolate
SMILES[S-]c1n[n+](-c2ccccc2)no1
InChIInChI=1S/C7H5N3OS/c12-7-8-10(9-11-7)6-4-2-1-3-5-6/h1-5H
InChIKeyXPYDOPYHFDYWON-UHFFFAOYSA-N
MW179.20 g/mol
LogP0.25
Rot. Bonds1

About 3-phenyloxatriazol-3-ium-5-thiolate

3-phenyloxatriazol-3-ium-5-thiolate (PubChem CID 13011662) has the molecular formula C7H5N3OS and a molecular weight of 179.20 g/mol. Its IUPAC name is 3-phenyloxatriazol-3-ium-5-thiolate.

Molecular Properties

Compound Name3-phenyloxatriazol-3-ium-5-thiolate
PubChem CID13011662
Molecular FormulaC7H5N3OS
Molecular Weight179.20 g/mol
Exact Mass179.02
IUPAC Name3-phenyloxatriazol-3-ium-5-thiolate
SMILES[S-]c1n[n+](-c2ccccc2)no1
InChIInChI=1S/C7H5N3OS/c12-7-8-10(9-11-7)6-4-2-1-3-5-6/h1-5H
InChIKeyXPYDOPYHFDYWON-UHFFFAOYSA-N
XLogP0.25
TPSA42.80 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 ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyloxatriazol-3-ium-5-thiolate?
The IUPAC name of 3-phenyloxatriazol-3-ium-5-thiolate (CID 13011662) is 3-phenyloxatriazol-3-ium-5-thiolate.
What is the SMILES notation for 3-phenyloxatriazol-3-ium-5-thiolate?
The canonical SMILES for 3-phenyloxatriazol-3-ium-5-thiolate is [S-]c1n[n+](-c2ccccc2)no1.
What is the InChIKey of 3-phenyloxatriazol-3-ium-5-thiolate?
The InChIKey is XPYDOPYHFDYWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3OS/c12-7-8-10(9-11-7)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 3-phenyloxatriazol-3-ium-5-thiolate?
3-phenyloxatriazol-3-ium-5-thiolate has a molecular weight of 179.20 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyloxatriazol-3-ium-5-thiolate is sourced from PubChem (CID 13011662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).