ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate

C12H11N5O6 — CID 3132782

IUPACethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H11N5O6/c1-3-23-12(18)11-7(2)15(14-13-11)9-5-4-8(16(19)20)6-10(9)17(21)22/h4-6H,3H2,1-2H3
InChIKeyUZWRIBAWYHQMRF-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.57
Rot. Bonds5

About ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate

ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 3132782) has the molecular formula C12H11N5O6 and a molecular weight of 321.25 g/mol. Its IUPAC name is ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate
PubChem CID3132782
Molecular FormulaC12H11N5O6
Molecular Weight321.25 g/mol
Exact Mass321.07
IUPAC Nameethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H11N5O6/c1-3-23-12(18)11-7(2)15(14-13-11)9-5-4-8(16(19)20)6-10(9)17(21)22/h4-6H,3H2,1-2H3
InChIKeyUZWRIBAWYHQMRF-UHFFFAOYSA-N
XLogP1.57
TPSA143.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate (CID 3132782) is ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C.
What is the InChIKey of ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is UZWRIBAWYHQMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O6/c1-3-23-12(18)11-7(2)15(14-13-11)9-5-4-8(16(19)20)6-10(9)17(21)22/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate?
ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 321.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dinitrophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 3132782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).