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

C15H12N4O3S — CID 3294887

IUPAC[4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C=Nn2cnnc2)cc1)c1ccccc1
InChIInChI=1S/C15H12N4O3S/c20-23(21,15-4-2-1-3-5-15)22-14-8-6-13(7-9-14)10-18-19-11-16-17-12-19/h1-12H
InChIKeyIXMVVCRMGONRQJ-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.93
Rot. Bonds5

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

[4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate (PubChem CID 3294887) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is [4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate
PubChem CID3294887
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name[4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C=Nn2cnnc2)cc1)c1ccccc1
InChIInChI=1S/C15H12N4O3S/c20-23(21,15-4-2-1-3-5-15)22-14-8-6-13(7-9-14)10-18-19-11-16-17-12-19/h1-12H
InChIKeyIXMVVCRMGONRQJ-UHFFFAOYSA-N
XLogP1.93
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate (CID 3294887) is [4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(C=Nn2cnnc2)cc1)c1ccccc1.
What is the InChIKey of [4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate?
The InChIKey is IXMVVCRMGONRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-23(21,15-4-2-1-3-5-15)22-14-8-6-13(7-9-14)10-18-19-11-16-17-12-19/h1-12H.
What are the key properties of [4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate?
[4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate has a molecular weight of 328.35 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4-triazol-4-yliminomethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 3294887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).