4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol

C13H16N4O2 — CID 135457661

IUPAC4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/n2c(C)nnc2C)ccc1O
InChIInChI=1S/C13H16N4O2/c1-4-19-13-7-11(5-6-12(13)18)8-14-17-9(2)15-16-10(17)3/h5-8,18H,4H2,1-3H3/b14-8+
InChIKeyAYEDWYZFZBRZKX-RIYZIHGNSA-N
MW260.30 g/mol
LogP1.88
Rot. Bonds4

About 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol

4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol (PubChem CID 135457661) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
PubChem CID135457661
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/n2c(C)nnc2C)ccc1O
InChIInChI=1S/C13H16N4O2/c1-4-19-13-7-11(5-6-12(13)18)8-14-17-9(2)15-16-10(17)3/h5-8,18H,4H2,1-3H3/b14-8+
InChIKeyAYEDWYZFZBRZKX-RIYZIHGNSA-N
XLogP1.88
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol 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 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol?
The IUPAC name of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol (CID 135457661) is 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol is CCOc1cc(/C=N/n2c(C)nnc2C)ccc1O.
What is the InChIKey of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol?
The InChIKey is AYEDWYZFZBRZKX-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-19-13-7-11(5-6-12(13)18)8-14-17-9(2)15-16-10(17)3/h5-8,18H,4H2,1-3H3/b14-8+.
What are the key properties of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol?
4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol has a molecular weight of 260.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol is sourced from PubChem (CID 135457661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).