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

C12H14N4O2 — CID 135675794

IUPAC2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/n2c(C)nnc2C)c1O
InChIInChI=1S/C12H14N4O2/c1-8-14-15-9(2)16(8)13-7-10-5-4-6-11(18-3)12(10)17/h4-7,17H,1-3H3/b13-7+
InChIKeyXFJVKBXRALYWIP-NTUHNPAUSA-N
MW246.27 g/mol
LogP1.49
Rot. Bonds3

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

2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol (PubChem CID 135675794) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol
PubChem CID135675794
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/n2c(C)nnc2C)c1O
InChIInChI=1S/C12H14N4O2/c1-8-14-15-9(2)16(8)13-7-10-5-4-6-11(18-3)12(10)17/h4-7,17H,1-3H3/b13-7+
InChIKeyXFJVKBXRALYWIP-NTUHNPAUSA-N
XLogP1.49
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
2-[(E)-hydroxyiminomethyl]-6-methoxyphenol
CID 135460299
4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135433849
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1389025
(Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(2,3,4-trimethoxyphenyl)methanimine
CID 5402147
2-methoxy-6-(methoxyiminomethyl)phenol
CID 530390
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 950761
(E)-(2-hydroxy-3-methoxyphenyl)methylideneurea
CID 137275710
manganese(2+);2-methanehydrazonoyl-6-methoxyphenol;dichloride
CID 162116939
2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 177385575
1-(2,3-dichlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 3348065

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol (CID 135675794) is 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/n2c(C)nnc2C)c1O.
What is the InChIKey of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol?
The InChIKey is XFJVKBXRALYWIP-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-14-15-9(2)16(8)13-7-10-5-4-6-11(18-3)12(10)17/h4-7,17H,1-3H3/b13-7+.
What are the key properties of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol?
2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol has a molecular weight of 246.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135675794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).