2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

C17H16N4O3 — CID 135771186

IUPAC2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCOc1cc(/C=N/n2cnnc2-c2ccccc2)cc(OC)c1O
InChIInChI=1S/C17H16N4O3/c1-23-14-8-12(9-15(24-2)16(14)22)10-19-21-11-18-20-17(21)13-6-4-3-5-7-13/h3-11,22H,1-2H3/b19-10+
InChIKeyULVAVQUHGUQYDP-VXLYETTFSA-N
MW324.34 g/mol
LogP2.55
Rot. Bonds5

About 2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol (PubChem CID 135771186) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
PubChem CID135771186
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCOc1cc(/C=N/n2cnnc2-c2ccccc2)cc(OC)c1O
InChIInChI=1S/C17H16N4O3/c1-23-14-8-12(9-15(24-2)16(14)22)10-19-21-11-18-20-17(21)13-6-4-3-5-7-13/h3-11,22H,1-2H3/b19-10+
InChIKeyULVAVQUHGUQYDP-VXLYETTFSA-N
XLogP2.55
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.55
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

(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9398219
(Z)-1-(3-ethoxy-4-methoxyphenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028006
(Z)-1-(4-methoxy-3-propoxyphenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028321
(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028029
(Z)-1-(4-chlorophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9027661
2-ethoxy-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135771183
(Z)-1-(3,4-difluorophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028340
N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
CID 150566362
(E)-N-(3,5-diphenyl-1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 11647302
2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol
CID 136720853
1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol
CID 135771174
(Z)-1-(2-bromophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9027901

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol (CID 135771186) is 2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol is COc1cc(/C=N/n2cnnc2-c2ccccc2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The InChIKey is ULVAVQUHGUQYDP-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-14-8-12(9-15(24-2)16(14)22)10-19-21-11-18-20-17(21)13-6-4-3-5-7-13/h3-11,22H,1-2H3/b19-10+.
What are the key properties of 2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol has a molecular weight of 324.34 g/mol, XLogP of 2.55, 5 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)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 135771186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).