diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate

C17H19F3N4O4 — CID 5303552

IUPACdiethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)n1nc(C(F)(F)F)nc1N
InChIInChI=1S/C17H19F3N4O4/c1-3-27-13(25)11(14(26)28-4-2)12(10-8-6-5-7-9-10)24-16(21)22-15(23-24)17(18,19)20/h5-9,11-12H,3-4H2,1-2H3,(H2,21,22,23)
InChIKeyLLUQRTIFPUAYDP-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.21
Rot. Bonds7

About diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate

diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate (PubChem CID 5303552) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate
PubChem CID5303552
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Namediethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)n1nc(C(F)(F)F)nc1N
InChIInChI=1S/C17H19F3N4O4/c1-3-27-13(25)11(14(26)28-4-2)12(10-8-6-5-7-9-10)24-16(21)22-15(23-24)17(18,19)20/h5-9,11-12H,3-4H2,1-2H3,(H2,21,22,23)
InChIKeyLLUQRTIFPUAYDP-UHFFFAOYSA-N
XLogP2.21
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate (CID 5303552) is diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)n1nc(C(F)(F)F)nc1N.
What is the InChIKey of diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate?
The InChIKey is LLUQRTIFPUAYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c1-3-27-13(25)11(14(26)28-4-2)12(10-8-6-5-7-9-10)24-16(21)22-15(23-24)17(18,19)20/h5-9,11-12H,3-4H2,1-2H3,(H2,21,22,23).
What are the key properties of diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate?
diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate has a molecular weight of 400.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-phenylmethyl]propanedioate is sourced from PubChem (CID 5303552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).