5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid

C17H16N4O5 — CID 3903911

IUPAC5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid
SMILESCCOc1cc(C=Nn2cnnc2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C17H16N4O5/c1-2-24-16-7-12(8-20-21-10-18-19-11-21)3-5-14(16)25-9-13-4-6-15(26-13)17(22)23/h3-8,10-11H,2,9H2,1H3,(H,22,23)
InChIKeyVVYZLDXIJWPSTM-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.43
Rot. Bonds8

About 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid

5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 3903911) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid
PubChem CID3903911
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid
SMILESCCOc1cc(C=Nn2cnnc2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C17H16N4O5/c1-2-24-16-7-12(8-20-21-10-18-19-11-21)3-5-14(16)25-9-13-4-6-15(26-13)17(22)23/h3-8,10-11H,2,9H2,1H3,(H,22,23)
InChIKeyVVYZLDXIJWPSTM-UHFFFAOYSA-N
XLogP2.43
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9014367
(E)-1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6864581
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9058526
methyl 5-[(2-ethoxy-4-methanehydrazonoylphenoxy)methyl]furan-2-carboxylate
CID 78678985
5-[[2-ethoxy-4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 5221643
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390891
ethyl 5-[(2-ethoxy-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913579
5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 135495994
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6282745

Frequently Asked Questions

What is the IUPAC name of 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid (CID 3903911) is 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid is CCOc1cc(C=Nn2cnnc2)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is VVYZLDXIJWPSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-2-24-16-7-12(8-20-21-10-18-19-11-21)3-5-14(16)25-9-13-4-6-15(26-13)17(22)23/h3-8,10-11H,2,9H2,1H3,(H,22,23).
What are the key properties of 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 356.34 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 3903911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).