[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate

C17H16N4O4S — CID 5348810

IUPAC[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N4O4S/c1-2-24-17-10-14(11-20-21-12-18-19-13-21)8-9-16(17)25-26(22,23)15-6-4-3-5-7-15/h3-13H,2H2,1H3/b20-11+
InChIKeyVPCDFJXYMFHEFS-RGVLZGJSSA-N
MW372.41 g/mol
LogP2.33
Rot. Bonds7

About [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate

[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate (PubChem CID 5348810) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate
PubChem CID5348810
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N4O4S/c1-2-24-17-10-14(11-20-21-12-18-19-13-21)8-9-16(17)25-26(22,23)15-6-4-3-5-7-15/h3-13H,2H2,1H3/b20-11+
InChIKeyVPCDFJXYMFHEFS-RGVLZGJSSA-N
XLogP2.33
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate (CID 5348810) is [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate is CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate?
The InChIKey is VPCDFJXYMFHEFS-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-2-24-17-10-14(11-20-21-12-18-19-13-21)8-9-16(17)25-26(22,23)15-6-4-3-5-7-15/h3-13H,2H2,1H3/b20-11+.
What are the key properties of [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate?
[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate has a molecular weight of 372.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 5348810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).