ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate

C22H20N4O9 — CID 12051542

IUPACethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(COC(=O)c2ccccc2)nc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O9/c1-4-34-22(29)19-18(23-25(24-19)12-35-21(28)13-8-6-5-7-9-13)20(27)14-10-16(32-2)17(33-3)11-15(14)26(30)31/h5-11H,4,12H2,1-3H3
InChIKeySAEFKHVNAALQSA-UHFFFAOYSA-N
MW484.42 g/mol
LogP2.43
Rot. Bonds10

About ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate

ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate (PubChem CID 12051542) has the molecular formula C22H20N4O9 and a molecular weight of 484.42 g/mol. Its IUPAC name is ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate
PubChem CID12051542
Molecular FormulaC22H20N4O9
Molecular Weight484.42 g/mol
Exact Mass484.12
IUPAC Nameethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(COC(=O)c2ccccc2)nc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N4O9/c1-4-34-22(29)19-18(23-25(24-19)12-35-21(28)13-8-6-5-7-9-13)20(27)14-10-16(32-2)17(33-3)11-15(14)26(30)31/h5-11H,4,12H2,1-3H3
InChIKeySAEFKHVNAALQSA-UHFFFAOYSA-N
XLogP2.43
TPSA161.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate?
The IUPAC name of ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate (CID 12051542) is ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate is CCOC(=O)c1nn(COC(=O)c2ccccc2)nc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate?
The InChIKey is SAEFKHVNAALQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O9/c1-4-34-22(29)19-18(23-25(24-19)12-35-21(28)13-8-6-5-7-9-13)20(27)14-10-16(32-2)17(33-3)11-15(14)26(30)31/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate?
ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate has a molecular weight of 484.42 g/mol, XLogP of 2.43, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzoyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate is sourced from PubChem (CID 12051542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).