ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate

C19H18ClN4O3+ — CID 92919168

IUPACethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
SMILESCCOC(=O)c1c(=O)n(/N=C\c2ccc(Cl)cc2)[nH][n+]1Cc1ccccc1
InChIInChI=1S/C19H17ClN4O3/c1-2-27-19(26)17-18(25)24(21-12-14-8-10-16(20)11-9-14)22-23(17)13-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3/p+1/b21-12-
InChIKeyMHLFEYSKYYUNJS-MTJSOVHGSA-O
MW385.83 g/mol
LogP2.22
Rot. Bonds6

About ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate

ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate (PubChem CID 92919168) has the molecular formula C19H18ClN4O3+ and a molecular weight of 385.83 g/mol. Its IUPAC name is ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
PubChem CID92919168
Molecular FormulaC19H18ClN4O3+
Molecular Weight385.83 g/mol
Exact Mass385.11
IUPAC Nameethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
SMILESCCOC(=O)c1c(=O)n(/N=C\c2ccc(Cl)cc2)[nH][n+]1Cc1ccccc1
InChIInChI=1S/C19H17ClN4O3/c1-2-27-19(26)17-18(25)24(21-12-14-8-10-16(20)11-9-14)22-23(17)13-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3/p+1/b21-12-
InChIKeyMHLFEYSKYYUNJS-MTJSOVHGSA-O
XLogP2.22
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 92919170
3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 43819361
ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-[(E)-(2-methylphenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate
CID 43819355
1-[(Z)-(4-chlorophenyl)methylideneamino]-N,3-dimethyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 92919169
N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate
CID 135637295
N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide
CID 92917003
ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
CID 10662075
ethyl 1-benzyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylate
CID 164668332
[(E)-(4-ethoxyphenyl)methylideneamino] 4-chlorobenzoate
CID 6873737
ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849
ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate
CID 139079808
chlorobenzene;ethyl 2-hydroxyacetate
CID 174326812

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate (CID 92919168) is ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate is CCOC(=O)c1c(=O)n(/N=C\c2ccc(Cl)cc2)[nH][n+]1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate?
The InChIKey is MHLFEYSKYYUNJS-MTJSOVHGSA-O. The full InChI is InChI=1S/C19H17ClN4O3/c1-2-27-19(26)17-18(25)24(21-12-14-8-10-16(20)11-9-14)22-23(17)13-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3/p+1/b21-12-.
What are the key properties of ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate?
ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate has a molecular weight of 385.83 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazol-3-ium-4-carboxylate is sourced from PubChem (CID 92919168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).