sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate

C12H10N5NaO5 — CID 135714041

IUPACsodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
SMILESCCOC(=O)c1nnn(/N=C\c2ccc([N+](=O)[O-])cc2)c1[O-].[Na+]
InChIInChI=1S/C12H11N5O5.Na/c1-2-22-12(19)10-11(18)16(15-14-10)13-7-8-3-5-9(6-4-8)17(20)21;/h3-7,18H,2H2,1H3;/q;+1/p-1/b13-7-;
InChIKeyMELLDJQRXYXXKA-QCCGTXRUSA-M
MW327.23 g/mol
LogP-2.68
Rot. Bonds5

About sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate

sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate (PubChem CID 135714041) has the molecular formula C12H10N5NaO5 and a molecular weight of 327.23 g/mol. Its IUPAC name is sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate.

Molecular Properties

Compound Namesodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
PubChem CID135714041
Molecular FormulaC12H10N5NaO5
Molecular Weight327.23 g/mol
Exact Mass327.06
IUPAC Namesodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
SMILESCCOC(=O)c1nnn(/N=C\c2ccc([N+](=O)[O-])cc2)c1[O-].[Na+]
InChIInChI=1S/C12H11N5O5.Na/c1-2-22-12(19)10-11(18)16(15-14-10)13-7-8-3-5-9(6-4-8)17(20)21;/h3-7,18H,2H2,1H3;/q;+1/p-1/b13-7-;
InChIKeyMELLDJQRXYXXKA-QCCGTXRUSA-M
XLogP-2.68
TPSA135.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 5-2.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate
CID 11425592
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
CID 134818008
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 1-[(4-fluorophenyl)methylideneamino]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]triazole-4-carboxylate
CID 1499955
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)
CID 170525122
ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate
CID 91742863

Frequently Asked Questions

What is the IUPAC name of sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate?
The IUPAC name of sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate (CID 135714041) is sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate.
What is the SMILES notation for sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate?
The canonical SMILES for sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate is CCOC(=O)c1nnn(/N=C\c2ccc([N+](=O)[O-])cc2)c1[O-].[Na+].
What is the InChIKey of sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate?
The InChIKey is MELLDJQRXYXXKA-QCCGTXRUSA-M. The full InChI is InChI=1S/C12H11N5O5.Na/c1-2-22-12(19)10-11(18)16(15-14-10)13-7-8-3-5-9(6-4-8)17(20)21;/h3-7,18H,2H2,1H3;/q;+1/p-1/b13-7-;.
What are the key properties of sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate?
sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate has a molecular weight of 327.23 g/mol, XLogP of -2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate is sourced from PubChem (CID 135714041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).