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

C18H18N4O4S — CID 2271215

IUPAC[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C=Nn2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N4O4S/c1-3-25-18-10-15(11-21-22-12-19-20-13-22)6-9-17(18)26-27(23,24)16-7-4-14(2)5-8-16/h4-13H,3H2,1-2H3
InChIKeyIYQVXHVSGYZERS-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.64
Rot. Bonds7

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

[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 2271215) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID2271215
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C=Nn2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N4O4S/c1-3-25-18-10-15(11-21-22-12-19-20-13-22)6-9-17(18)26-27(23,24)16-7-4-14(2)5-8-16/h4-13H,3H2,1-2H3
InChIKeyIYQVXHVSGYZERS-UHFFFAOYSA-N
XLogP2.64
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.64
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'}

Analyze [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate (CID 2271215) is [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate is CCOc1cc(C=Nn2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is IYQVXHVSGYZERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-25-18-10-15(11-21-22-12-19-20-13-22)6-9-17(18)26-27(23,24)16-7-4-14(2)5-8-16/h4-13H,3H2,1-2H3.
What are the key properties of [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 386.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2271215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).