phenyl 1H-1,2,4-triazole-5-sulfonate

C8H7N3O3S — CID 15346259

IUPACphenyl 1H-1,2,4-triazole-5-sulfonate
SMILESO=S(=O)(Oc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C8H7N3O3S/c12-15(13,8-9-6-10-11-8)14-7-4-2-1-3-5-7/h1-6H,(H,9,10,11)
InChIKeyZGQZZBVCIXITQS-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.57
Rot. Bonds3

About phenyl 1H-1,2,4-triazole-5-sulfonate

phenyl 1H-1,2,4-triazole-5-sulfonate (PubChem CID 15346259) has the molecular formula C8H7N3O3S and a molecular weight of 225.23 g/mol. Its IUPAC name is phenyl 1H-1,2,4-triazole-5-sulfonate.

Molecular Properties

Compound Namephenyl 1H-1,2,4-triazole-5-sulfonate
PubChem CID15346259
Molecular FormulaC8H7N3O3S
Molecular Weight225.23 g/mol
Exact Mass225.02
IUPAC Namephenyl 1H-1,2,4-triazole-5-sulfonate
SMILESO=S(=O)(Oc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C8H7N3O3S/c12-15(13,8-9-6-10-11-8)14-7-4-2-1-3-5-7/h1-6H,(H,9,10,11)
InChIKeyZGQZZBVCIXITQS-UHFFFAOYSA-N
XLogP0.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 1H-1,2,4-triazole-5-sulfonate?
The IUPAC name of phenyl 1H-1,2,4-triazole-5-sulfonate (CID 15346259) is phenyl 1H-1,2,4-triazole-5-sulfonate.
What is the SMILES notation for phenyl 1H-1,2,4-triazole-5-sulfonate?
The canonical SMILES for phenyl 1H-1,2,4-triazole-5-sulfonate is O=S(=O)(Oc1ccccc1)c1ncn[nH]1.
What is the InChIKey of phenyl 1H-1,2,4-triazole-5-sulfonate?
The InChIKey is ZGQZZBVCIXITQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S/c12-15(13,8-9-6-10-11-8)14-7-4-2-1-3-5-7/h1-6H,(H,9,10,11).
What are the key properties of phenyl 1H-1,2,4-triazole-5-sulfonate?
phenyl 1H-1,2,4-triazole-5-sulfonate has a molecular weight of 225.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1H-1,2,4-triazole-5-sulfonate is sourced from PubChem (CID 15346259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).