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

C16H14N4O5 — CID 6288190

IUPAC5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(/C=N\n2cnnc2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H14N4O5/c1-23-15-6-11(7-19-20-9-17-18-10-20)2-4-13(15)24-8-12-3-5-14(25-12)16(21)22/h2-7,9-10H,8H2,1H3,(H,21,22)/b19-7-
InChIKeyHEXYXAHXNFABOZ-GXHLCREISA-N
MW342.31 g/mol
LogP2.04
Rot. Bonds7

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

5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 6288190) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID6288190
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(/C=N\n2cnnc2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H14N4O5/c1-23-15-6-11(7-19-20-9-17-18-10-20)2-4-13(15)24-8-12-3-5-14(25-12)16(21)22/h2-7,9-10H,8H2,1H3,(H,21,22)/b19-7-
InChIKeyHEXYXAHXNFABOZ-GXHLCREISA-N
XLogP2.04
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[2-ethoxy-4-(1,2,4-triazol-4-yliminomethyl)phenoxy]methyl]furan-2-carboxylic acid
CID 3903911
methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9014367
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
methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate
CID 5344281
5-[[4-[(3-fluorophenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390502
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 126390806
5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3900269
5-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126391051
5-[[2-methoxy-4-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3501594
5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 124549584

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid (CID 6288190) is 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=N\n2cnnc2)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is HEXYXAHXNFABOZ-GXHLCREISA-N. The full InChI is InChI=1S/C16H14N4O5/c1-23-15-6-11(7-19-20-9-17-18-10-20)2-4-13(15)24-8-12-3-5-14(25-12)16(21)22/h2-7,9-10H,8H2,1H3,(H,21,22)/b19-7-.
What are the key properties of 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 342.31 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 6288190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).