methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate

C13H14N4O4 — CID 5344281

IUPACmethyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/n2cnnc2)cc1OC
InChIInChI=1S/C13H14N4O4/c1-19-12-5-10(6-16-17-8-14-15-9-17)3-4-11(12)21-7-13(18)20-2/h3-6,8-9H,7H2,1-2H3/b16-6+
InChIKeyNGVSYSVPWYBUHA-OMCISZLKSA-N
MW290.28 g/mol
LogP0.72
Rot. Bonds6

About methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate

methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate (PubChem CID 5344281) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate
PubChem CID5344281
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Namemethyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/n2cnnc2)cc1OC
InChIInChI=1S/C13H14N4O4/c1-19-12-5-10(6-16-17-8-14-15-9-17)3-4-11(12)21-7-13(18)20-2/h3-6,8-9H,7H2,1-2H3/b16-6+
InChIKeyNGVSYSVPWYBUHA-OMCISZLKSA-N
XLogP0.72
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetamide
CID 6860056
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 168629904
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4588455
methyl 2-(4-ethenyl-2-methoxyphenoxy)acetate
CID 167145651
[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate
CID 881723
2-[2-iodo-6-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
CID 21381427
(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7698050
1-(3-chloro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 4535842
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate (CID 5344281) is methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N/n2cnnc2)cc1OC.
What is the InChIKey of methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate?
The InChIKey is NGVSYSVPWYBUHA-OMCISZLKSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-19-12-5-10(6-16-17-8-14-15-9-17)3-4-11(12)21-7-13(18)20-2/h3-6,8-9H,7H2,1-2H3/b16-6+.
What are the key properties of methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate?
methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate has a molecular weight of 290.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate is sourced from PubChem (CID 5344281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).