ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate

C21H20ClN4O4+ — CID 43819355

IUPACethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
SMILESCCOC(=O)c1c(=O)n(/N=C/c2ccccc2C)[nH][n+]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O4/c1-3-30-21(29)19-20(28)26(23-12-16-7-5-4-6-14(16)2)24-25(19)13-18(27)15-8-10-17(22)11-9-15/h4-12H,3,13H2,1-2H3/p+1/b23-12+
InChIKeyMZECCNHNKBHHPZ-FSJBWODESA-O
MW427.87 g/mol
LogP2.37
Rot. Bonds7

About ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate

ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate (PubChem CID 43819355) has the molecular formula C21H20ClN4O4+ and a molecular weight of 427.87 g/mol. Its IUPAC name is ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
PubChem CID43819355
Molecular FormulaC21H20ClN4O4+
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Nameethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
SMILESCCOC(=O)c1c(=O)n(/N=C/c2ccccc2C)[nH][n+]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O4/c1-3-30-21(29)19-20(28)26(23-12-16-7-5-4-6-14(16)2)24-25(19)13-18(27)15-8-10-17(22)11-9-15/h4-12H,3,13H2,1-2H3/p+1/b23-12+
InChIKeyMZECCNHNKBHHPZ-FSJBWODESA-O
XLogP2.37
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 92919162
ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 92919168
ethyl 1-[(4-methoxyphenyl)methylideneamino]-3-methyl-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 53400110
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889916
ethyl N-[(E)-(2-methylphenyl)methylideneamino]carbamate
CID 6861612
ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate
CID 10827391
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 3-(4-chlorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 11515736
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
(Z)-2-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954367
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate?
The IUPAC name of ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate (CID 43819355) is ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate is CCOC(=O)c1c(=O)n(/N=C/c2ccccc2C)[nH][n+]1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate?
The InChIKey is MZECCNHNKBHHPZ-FSJBWODESA-O. The full InChI is InChI=1S/C21H19ClN4O4/c1-3-30-21(29)19-20(28)26(23-12-16-7-5-4-6-14(16)2)24-25(19)13-18(27)15-8-10-17(22)11-9-15/h4-12H,3,13H2,1-2H3/p+1/b23-12+.
What are the key properties of ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate?
ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate has a molecular weight of 427.87 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate is sourced from PubChem (CID 43819355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).