ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate

C21H19FN4O5 — CID 1499955

IUPACethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(N=Cc2ccc(F)cc2)c1OCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H19FN4O5/c1-3-30-21(28)19-20(31-13-18(27)15-6-10-17(29-2)11-7-15)26(25-24-19)23-12-14-4-8-16(22)9-5-14/h4-12H,3,13H2,1-2H3
InChIKeyNYHFVMDKRFKQAV-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.75
Rot. Bonds9

About ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate

ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate (PubChem CID 1499955) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate
PubChem CID1499955
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Nameethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(N=Cc2ccc(F)cc2)c1OCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H19FN4O5/c1-3-30-21(28)19-20(31-13-18(27)15-6-10-17(29-2)11-7-15)26(25-24-19)23-12-14-4-8-16(22)9-5-14/h4-12H,3,13H2,1-2H3
InChIKeyNYHFVMDKRFKQAV-UHFFFAOYSA-N
XLogP2.75
TPSA104.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate
CID 1499956
ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 53400110
sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
CID 135714041
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
methyl 4-[[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 3817738
2-(4-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 14970240
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 6893389
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate (CID 1499955) is ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate is CCOC(=O)c1nnn(N=Cc2ccc(F)cc2)c1OCC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate?
The InChIKey is NYHFVMDKRFKQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-3-30-21(28)19-20(31-13-18(27)15-6-10-17(29-2)11-7-15)26(25-24-19)23-12-14-4-8-16(22)9-5-14/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate?
ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate has a molecular weight of 426.40 g/mol, XLogP of 2.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate is sourced from PubChem (CID 1499955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).