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

C20H24N4O10 — CID 12051533

IUPACethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(COC(=O)OCC(C)C)nc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O10/c1-6-32-19(26)17-16(21-23(22-17)10-34-20(27)33-9-11(2)3)18(25)12-7-14(30-4)15(31-5)8-13(12)24(28)29/h7-8,11H,6,9-10H2,1-5H3
InChIKeyJPTAPOGSMWRIPY-UHFFFAOYSA-N
MW480.43 g/mol
LogP2.38
Rot. Bonds11

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

ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate (PubChem CID 12051533) has the molecular formula C20H24N4O10 and a molecular weight of 480.43 g/mol. Its IUPAC name is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate
PubChem CID12051533
Molecular FormulaC20H24N4O10
Molecular Weight480.43 g/mol
Exact Mass480.15
IUPAC Nameethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(COC(=O)OCC(C)C)nc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O10/c1-6-32-19(26)17-16(21-23(22-17)10-34-20(27)33-9-11(2)3)18(25)12-7-14(30-4)15(31-5)8-13(12)24(28)29/h7-8,11H,6,9-10H2,1-5H3
InChIKeyJPTAPOGSMWRIPY-UHFFFAOYSA-N
XLogP2.38
TPSA171.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate (CID 12051533) is ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate is CCOC(=O)c1nn(COC(=O)OCC(C)C)nc1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate?
The InChIKey is JPTAPOGSMWRIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O10/c1-6-32-19(26)17-16(21-23(22-17)10-34-20(27)33-9-11(2)3)18(25)12-7-14(30-4)15(31-5)8-13(12)24(28)29/h7-8,11H,6,9-10H2,1-5H3.
What are the key properties of ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate?
ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate has a molecular weight of 480.43 g/mol, XLogP of 2.38, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(2-methylpropoxycarbonyloxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 12051533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).