2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

C11H12N4O3 — CID 135457673

IUPAC2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCOc1cc(/C=N/n2cnnc2)cc(OC)c1O
InChIInChI=1S/C11H12N4O3/c1-17-9-3-8(4-10(18-2)11(9)16)5-14-15-6-12-13-7-15/h3-7,16H,1-2H3/b14-5+
InChIKeyMLCHOEGNTIJAFZ-LHHJGKSTSA-N
MW248.24 g/mol
LogP0.88
Rot. Bonds4

About 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135457673) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135457673
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCOc1cc(/C=N/n2cnnc2)cc(OC)c1O
InChIInChI=1S/C11H12N4O3/c1-17-9-3-8(4-10(18-2)11(9)16)5-14-15-6-12-13-7-15/h3-7,16H,1-2H3/b14-5+
InChIKeyMLCHOEGNTIJAFZ-LHHJGKSTSA-N
XLogP0.88
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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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
4-(((3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)-2,6-dimethoxyphenol
CID 135426053
(E)-1-[3-[2-(3-Methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6897840
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
2-ethoxy-6-(prop-2-en-1-yl)-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449195
4-((E)-(2-(4-(((E)-4-Hydroxy-3-methoxybenzylidene)amino)-4H-1,2,4-triazol-3-yl)hydrazono)methyl)-2-methoxyphenol
CID 135452779
2-methoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenyl dimethylcarbamate
CID 9555288
4-[(E)-(1H-1,2,4-triazol-1-ylimino)methyl]benzene-1,2-diol
CID 135684986
N-[(E)-(2,4-dimethoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5331185
1,2,4-Triazole, 4-(3,4,5-trimethoxybenzylidenamino)-
CID 5332250
(E)-N-(4-ethoxy-3-methoxybenzylidene)-4H-1,2,4-triazol-4-amine
CID 6858880

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135457673) is 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is COc1cc(/C=N/n2cnnc2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is MLCHOEGNTIJAFZ-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-17-9-3-8(4-10(18-2)11(9)16)5-14-15-6-12-13-7-15/h3-7,16H,1-2H3/b14-5+.
What are the key properties of 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 248.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135457673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).