2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

C14H16N4O2 — CID 135449195

IUPAC2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESC=CCc1cc(/C=N/n2cnnc2)cc(OCC)c1O
InChIInChI=1S/C14H16N4O2/c1-3-5-12-6-11(7-13(14(12)19)20-4-2)8-17-18-9-15-16-10-18/h3,6-10,19H,1,4-5H2,2H3/b17-8+
InChIKeyAMJMAOYRGJLIFG-CAOOACKPSA-N
MW272.31 g/mol
LogP1.99
Rot. Bonds6

About 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135449195) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135449195
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESC=CCc1cc(/C=N/n2cnnc2)cc(OCC)c1O
InChIInChI=1S/C14H16N4O2/c1-3-5-12-6-11(7-13(14(12)19)20-4-2)8-17-18-9-15-16-10-18/h3,6-10,19H,1,4-5H2,2H3/b17-8+
InChIKeyAMJMAOYRGJLIFG-CAOOACKPSA-N
XLogP1.99
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
(4Z)-2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135415514
N-[(E)-(3-ethoxy-4-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5350331
N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 6858398
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
4-((E)-(2-(4-(((E)-4-Hydroxy-3-methoxybenzylidene)amino)-4H-1,2,4-triazol-3-yl)hydrazono)methyl)-2-methoxyphenol
CID 135452779
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-ethoxyphenol
CID 135457661
(E)-N-(4-ethoxy-3-methoxybenzylidene)-4H-1,2,4-triazol-4-amine
CID 6858880
N-[(E)-{2-[2-(2-methoxyphenoxy)ethoxy]phenyl}methylidene]-4H-1,2,4-triazol-4-amine
CID 5344928
N-[(E)-{4-[2-(2-methoxyphenoxy)ethoxy]phenyl}methylidene]-4H-1,2,4-triazol-4-amine
CID 5344953

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135449195) is 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is C=CCc1cc(/C=N/n2cnnc2)cc(OCC)c1O.
What is the InChIKey of 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is AMJMAOYRGJLIFG-CAOOACKPSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-5-12-6-11(7-13(14(12)19)20-4-2)8-17-18-9-15-16-10-18/h3,6-10,19H,1,4-5H2,2H3/b17-8+.
What are the key properties of 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 272.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-prop-2-enyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135449195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).