ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate

C21H14F3N5O5 — CID 11754595

IUPACethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccnc3ccc(OC(F)(F)F)cc23)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14F3N5O5/c1-2-33-20(30)18-19(12-3-5-13(6-4-12)29(31)32)28(27-26-18)17-9-10-25-16-8-7-14(11-15(16)17)34-21(22,23)24/h3-11H,2H2,1H3
InChIKeyFHDZASXVQWVKDL-UHFFFAOYSA-N
MW473.37 g/mol
LogP4.47
Rot. Bonds6

About ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate

ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate (PubChem CID 11754595) has the molecular formula C21H14F3N5O5 and a molecular weight of 473.37 g/mol. Its IUPAC name is ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate
PubChem CID11754595
Molecular FormulaC21H14F3N5O5
Molecular Weight473.37 g/mol
Exact Mass473.09
IUPAC Nameethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccnc3ccc(OC(F)(F)F)cc23)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14F3N5O5/c1-2-33-20(30)18-19(12-3-5-13(6-4-12)29(31)32)28(27-26-18)17-9-10-25-16-8-7-14(11-15(16)17)34-21(22,23)24/h3-11H,2H2,1H3
InChIKeyFHDZASXVQWVKDL-UHFFFAOYSA-N
XLogP4.47
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.47
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 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate (CID 11754595) is ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccnc3ccc(OC(F)(F)F)cc23)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate?
The InChIKey is FHDZASXVQWVKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O5/c1-2-33-20(30)18-19(12-3-5-13(6-4-12)29(31)32)28(27-26-18)17-9-10-25-16-8-7-14(11-15(16)17)34-21(22,23)24/h3-11H,2H2,1H3.
What are the key properties of ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate?
ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate has a molecular weight of 473.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate is sourced from PubChem (CID 11754595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).