(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one

C17H14F6N4O — CID 129295196

IUPAC(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one
SMILESO=C(/C=C/CCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H14F6N4O/c18-11-8-13(20)12(19)7-10(11)3-1-2-4-15(28)26-5-6-27-14(9-26)24-25-16(27)17(21,22)23/h2,4,7-8H,1,3,5-6,9H2/b4-2+
InChIKeyKLBKFNQBLOFYKQ-DUXPYHPUSA-N
MW404.31 g/mol
LogP3.25
Rot. Bonds4

About (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one

(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one (PubChem CID 129295196) has the molecular formula C17H14F6N4O and a molecular weight of 404.31 g/mol. Its IUPAC name is (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one
PubChem CID129295196
Molecular FormulaC17H14F6N4O
Molecular Weight404.31 g/mol
Exact Mass404.11
IUPAC Name(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one
SMILESO=C(/C=C/CCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H14F6N4O/c18-11-8-13(20)12(19)7-10(11)3-1-2-4-15(28)26-5-6-27-14(9-26)24-25-16(27)17(21,22)23/h2,4,7-8H,1,3,5-6,9H2/b4-2+
InChIKeyKLBKFNQBLOFYKQ-DUXPYHPUSA-N
XLogP3.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one?
The IUPAC name of (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one (CID 129295196) is (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one?
The canonical SMILES for (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one is O=C(/C=C/CCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one?
The InChIKey is KLBKFNQBLOFYKQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H14F6N4O/c18-11-8-13(20)12(19)7-10(11)3-1-2-4-15(28)26-5-6-27-14(9-26)24-25-16(27)17(21,22)23/h2,4,7-8H,1,3,5-6,9H2/b4-2+.
What are the key properties of (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one?
(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one has a molecular weight of 404.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one is sourced from PubChem (CID 129295196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).