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

C20H16BrFN4O4 — CID 1499956

IUPACethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(N=Cc2ccc(F)cc2)c1OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrFN4O4/c1-2-29-20(28)18-19(30-12-17(27)14-5-7-15(21)8-6-14)26(25-24-18)23-11-13-3-9-16(22)10-4-13/h3-11H,2,12H2,1H3
InChIKeyMPTIGYRHTQUZGH-UHFFFAOYSA-N
MW475.27 g/mol
LogP3.50
Rot. Bonds8

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

ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate (PubChem CID 1499956) has the molecular formula C20H16BrFN4O4 and a molecular weight of 475.27 g/mol. Its IUPAC name is ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate
PubChem CID1499956
Molecular FormulaC20H16BrFN4O4
Molecular Weight475.27 g/mol
Exact Mass474.03
IUPAC Nameethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(N=Cc2ccc(F)cc2)c1OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrFN4O4/c1-2-29-20(28)18-19(30-12-17(27)14-5-7-15(21)8-6-14)26(25-24-18)23-11-13-3-9-16(22)10-4-13/h3-11H,2,12H2,1H3
InChIKeyMPTIGYRHTQUZGH-UHFFFAOYSA-N
XLogP3.50
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 53.50
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

ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate
CID 1499955
sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
CID 135714041
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971851
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
methyl 4-[[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 3817738
1-(4-bromophenyl)-2-(2-chloro-4-fluorophenoxy)ethanone
CID 60624463
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
ethyl 2-[(4-bromophenyl)methylideneamino]acetate
CID 10492236
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate (CID 1499956) is ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate is CCOC(=O)c1nnn(N=Cc2ccc(F)cc2)c1OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate?
The InChIKey is MPTIGYRHTQUZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN4O4/c1-2-29-20(28)18-19(30-12-17(27)14-5-7-15(21)8-6-14)26(25-24-18)23-11-13-3-9-16(22)10-4-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate?
ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate has a molecular weight of 475.27 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-bromophenyl)-2-oxoethoxy]-1-[(4-fluorophenyl)methylideneamino]triazole-4-carboxylate is sourced from PubChem (CID 1499956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).