ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate

C21H21N4O4+ — CID 92919162

IUPACethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate
SMILESCCOC(=O)c1c(=O)n(/N=C\c2ccccc2)[nH][n+]1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N4O4/c1-3-29-21(28)19-20(27)25(22-13-16-7-5-4-6-8-16)23-24(19)14-18(26)17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3/p+1/b22-13-
InChIKeyBDYDURKNFFDORT-XKZIYDEJSA-O
MW393.42 g/mol
LogP1.71
Rot. Bonds7

About ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate

ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate (PubChem CID 92919162) has the molecular formula C21H21N4O4+ and a molecular weight of 393.42 g/mol. Its IUPAC name is ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate
PubChem CID92919162
Molecular FormulaC21H21N4O4+
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Nameethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate
SMILESCCOC(=O)c1c(=O)n(/N=C\c2ccccc2)[nH][n+]1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N4O4/c1-3-29-21(28)19-20(27)25(22-13-16-7-5-4-6-8-16)23-24(19)14-18(26)17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3/p+1/b22-13-
InChIKeyBDYDURKNFFDORT-XKZIYDEJSA-O
XLogP1.71
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.71
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 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 43819355
N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate
CID 135637295
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
3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate
CID 53400044
ethyl benzoate;toluene
CID 23150750
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
CID 87255401
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate (CID 92919162) is ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate is CCOC(=O)c1c(=O)n(/N=C\c2ccccc2)[nH][n+]1CC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate?
The InChIKey is BDYDURKNFFDORT-XKZIYDEJSA-O. The full InChI is InChI=1S/C21H20N4O4/c1-3-29-21(28)19-20(27)25(22-13-16-7-5-4-6-8-16)23-24(19)14-18(26)17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3/p+1/b22-13-.
What are the key properties of ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate?
ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-benzylideneamino]-3-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-2H-triazol-3-ium-4-carboxylate is sourced from PubChem (CID 92919162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).