[4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate

C15H12N4O3S — CID 3442869

IUPAC[4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C=Nc2ncn[nH]2)cc1)c1ccccc1
InChIInChI=1S/C15H12N4O3S/c20-23(21,14-4-2-1-3-5-14)22-13-8-6-12(7-9-13)10-16-15-17-11-18-19-15/h1-11H,(H,17,18,19)
InChIKeyOZLXKGDDACKGIW-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.32
Rot. Bonds5

About [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate

[4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate (PubChem CID 3442869) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate
PubChem CID3442869
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name[4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C=Nc2ncn[nH]2)cc1)c1ccccc1
InChIInChI=1S/C15H12N4O3S/c20-23(21,14-4-2-1-3-5-14)22-13-8-6-12(7-9-13)10-16-15-17-11-18-19-15/h1-11H,(H,17,18,19)
InChIKeyOZLXKGDDACKGIW-UHFFFAOYSA-N
XLogP2.32
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate (CID 3442869) is [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(C=Nc2ncn[nH]2)cc1)c1ccccc1.
What is the InChIKey of [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate?
The InChIKey is OZLXKGDDACKGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-23(21,14-4-2-1-3-5-14)22-13-8-6-12(7-9-13)10-16-15-17-11-18-19-15/h1-11H,(H,17,18,19).
What are the key properties of [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate?
[4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate has a molecular weight of 328.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-1,2,4-triazol-5-yliminomethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 3442869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).