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

C20H24N4O10 — CID 12051539

IUPACethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate
SMILESCCCCOC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H24N4O10/c1-5-7-8-33-20(27)34-11-23-21-16(17(22-23)19(26)32-6-2)18(25)12-9-14(30-3)15(31-4)10-13(12)24(28)29/h9-10H,5-8,11H2,1-4H3
InChIKeyIWTHUZQDTVMCJY-UHFFFAOYSA-N
MW480.43 g/mol
LogP2.52
Rot. Bonds12

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

ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate (PubChem CID 12051539) has the molecular formula C20H24N4O10 and a molecular weight of 480.43 g/mol. Its IUPAC name is ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate
PubChem CID12051539
Molecular FormulaC20H24N4O10
Molecular Weight480.43 g/mol
Exact Mass480.15
IUPAC Nameethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate
SMILESCCCCOC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H24N4O10/c1-5-7-8-33-20(27)34-11-23-21-16(17(22-23)19(26)32-6-2)18(25)12-9-14(30-3)15(31-4)10-13(12)24(28)29/h9-10H,5-8,11H2,1-4H3
InChIKeyIWTHUZQDTVMCJY-UHFFFAOYSA-N
XLogP2.52
TPSA171.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate?
The IUPAC name of ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate (CID 12051539) is ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate is CCCCOC(=O)OCn1nc(C(=O)OCC)c(C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate?
The InChIKey is IWTHUZQDTVMCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O10/c1-5-7-8-33-20(27)34-11-23-21-16(17(22-23)19(26)32-6-2)18(25)12-9-14(30-3)15(31-4)10-13(12)24(28)29/h9-10H,5-8,11H2,1-4H3.
What are the key properties of ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate?
ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate has a molecular weight of 480.43 g/mol, XLogP of 2.52, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butoxycarbonyloxymethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-4-carboxylate is sourced from PubChem (CID 12051539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).