(4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

C22H16F3N5O3 — CID 4831219

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H16F3N5O3/c1-13(27)17(11-26)18(31)12-33-21(32)19-28-20(14-6-3-2-4-7-14)30(29-19)16-9-5-8-15(10-16)22(23,24)25/h2-10H,12,27H2,1H3
InChIKeyWJRCPYIFYURSMY-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.44
Rot. Bonds6

About (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

(4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 4831219) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID4831219
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H16F3N5O3/c1-13(27)17(11-26)18(31)12-33-21(32)19-28-20(14-6-3-2-4-7-14)30(29-19)16-9-5-8-15(10-16)22(23,24)25/h2-10H,12,27H2,1H3
InChIKeyWJRCPYIFYURSMY-UHFFFAOYSA-N
XLogP3.44
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 16543576
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 2479006
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3430058
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
3-azabicyclo[3.1.0]hexan-3-yl-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone
CID 166246807
N,N-dimethyl-2-[4-[5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonyl]piperazin-1-yl]acetamide
CID 43020034
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 98408633
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 46512004
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 50745756
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 4831219) is (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is CC(N)=C(C#N)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is WJRCPYIFYURSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-13(27)17(11-26)18(31)12-33-21(32)19-28-20(14-6-3-2-4-7-14)30(29-19)16-9-5-8-15(10-16)22(23,24)25/h2-10H,12,27H2,1H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
(4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 455.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 4831219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).