4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol

C13H16N4O3 — CID 135426053

IUPAC4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=N/n2c(C)nnc2C)cc(OC)c1O
InChIInChI=1S/C13H16N4O3/c1-8-15-16-9(2)17(8)14-7-10-5-11(19-3)13(18)12(6-10)20-4/h5-7,18H,1-4H3/b14-7+
InChIKeyATABOEDNNNDRQX-VGOFMYFVSA-N
MW276.30 g/mol
LogP1.50
Rot. Bonds4

About 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol

4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol (PubChem CID 135426053) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol
PubChem CID135426053
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=N/n2c(C)nnc2C)cc(OC)c1O
InChIInChI=1S/C13H16N4O3/c1-8-15-16-9(2)17(8)14-7-10-5-11(19-3)13(18)12(6-10)20-4/h5-7,18H,1-4H3/b14-7+
InChIKeyATABOEDNNNDRQX-VGOFMYFVSA-N
XLogP1.50
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol (CID 135426053) is 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol is COc1cc(/C=N/n2c(C)nnc2C)cc(OC)c1O.
What is the InChIKey of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol?
The InChIKey is ATABOEDNNNDRQX-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-15-16-9(2)17(8)14-7-10-5-11(19-3)13(18)12(6-10)20-4/h5-7,18H,1-4H3/b14-7+.
What are the key properties of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol?
4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol has a molecular weight of 276.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 135426053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).