ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate

C16H20N4O6 — CID 134818008

IUPACethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C(OCC)OCC
InChIInChI=1S/C16H20N4O6/c1-4-24-15(21)13-14(16(25-5-2)26-6-3)19(18-17-13)11-7-9-12(10-8-11)20(22)23/h7-10,16H,4-6H2,1-3H3
InChIKeyBZPQTDYNTUASNN-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.42
Rot. Bonds9

About ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate

ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate (PubChem CID 134818008) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
PubChem CID134818008
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Nameethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C(OCC)OCC
InChIInChI=1S/C16H20N4O6/c1-4-24-15(21)13-14(16(25-5-2)26-6-3)19(18-17-13)11-7-9-12(10-8-11)20(22)23/h7-10,16H,4-6H2,1-3H3
InChIKeyBZPQTDYNTUASNN-UHFFFAOYSA-N
XLogP2.42
TPSA118.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
CID 102448685
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2816186
sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
CID 135714041
ethyl 4-[(4-nitrobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839286

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate (CID 134818008) is ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C(OCC)OCC.
What is the InChIKey of ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate?
The InChIKey is BZPQTDYNTUASNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-4-24-15(21)13-14(16(25-5-2)26-6-3)19(18-17-13)11-7-9-12(10-8-11)20(22)23/h7-10,16H,4-6H2,1-3H3.
What are the key properties of ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate?
ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate is sourced from PubChem (CID 134818008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).