[3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate

C16H14N4O3S — CID 6897874

IUPAC[3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(/C=N/n3cnnc3)c2)cc1
InChIInChI=1S/C16H14N4O3S/c1-13-5-7-16(8-6-13)24(21,22)23-15-4-2-3-14(9-15)10-19-20-11-17-18-12-20/h2-12H,1H3/b19-10+
InChIKeyYGXFSCZTXZEAOM-VXLYETTFSA-N
MW342.38 g/mol
LogP2.24
Rot. Bonds5

About [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate

[3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6897874) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6897874
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name[3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(/C=N/n3cnnc3)c2)cc1
InChIInChI=1S/C16H14N4O3S/c1-13-5-7-16(8-6-13)24(21,22)23-15-4-2-3-14(9-15)10-19-20-11-17-18-12-20/h2-12H,1H3/b19-10+
InChIKeyYGXFSCZTXZEAOM-VXLYETTFSA-N
XLogP2.24
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.24
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 [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate (CID 6897874) is [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/n3cnnc3)c2)cc1.
What is the InChIKey of [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is YGXFSCZTXZEAOM-VXLYETTFSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-13-5-7-16(8-6-13)24(21,22)23-15-4-2-3-14(9-15)10-19-20-11-17-18-12-20/h2-12H,1H3/b19-10+.
What are the key properties of [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate?
[3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 342.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6897874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).