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

C11H12N4O2 — CID 135449248

IUPAC2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1O
InChIInChI=1S/C11H12N4O2/c1-2-17-11-5-9(3-4-10(11)16)6-14-15-7-12-13-8-15/h3-8,16H,2H2,1H3/b14-6+
InChIKeyHSFWYOMSBYLXGW-MKMNVTDBSA-N
MW232.24 g/mol
LogP1.26
Rot. Bonds4

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

2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135449248) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135449248
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1O
InChIInChI=1S/C11H12N4O2/c1-2-17-11-5-9(3-4-10(11)16)6-14-15-7-12-13-8-15/h3-8,16H,2H2,1H3/b14-6+
InChIKeyHSFWYOMSBYLXGW-MKMNVTDBSA-N
XLogP1.26
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135449248) is 2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is CCOc1cc(/C=N/n2cnnc2)ccc1O.
What is the InChIKey of 2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is HSFWYOMSBYLXGW-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-17-11-5-9(3-4-10(11)16)6-14-15-7-12-13-8-15/h3-8,16H,2H2,1H3/b14-6+.
What are the key properties of 2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 232.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135449248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).