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

C16H12F6N4O — CID 75292879

IUPAC1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
SMILESO=C(C=CCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H12F6N4O/c17-10-7-12(19)11(18)6-9(10)2-1-3-14(27)25-4-5-26-13(8-25)23-24-15(26)16(20,21)22/h1,3,6-7H,2,4-5,8H2
InChIKeyQSSHJJFVCWMIKH-UHFFFAOYSA-N
MW390.29 g/mol
LogP2.86
Rot. Bonds3

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

1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one (PubChem CID 75292879) has the molecular formula C16H12F6N4O and a molecular weight of 390.29 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
PubChem CID75292879
Molecular FormulaC16H12F6N4O
Molecular Weight390.29 g/mol
Exact Mass390.09
IUPAC Name1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
SMILESO=C(C=CCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H12F6N4O/c17-10-7-12(19)11(18)6-9(10)2-1-3-14(27)25-4-5-26-13(8-25)23-24-15(26)16(20,21)22/h1,3,6-7H,2,4-5,8H2
InChIKeyQSSHJJFVCWMIKH-UHFFFAOYSA-N
XLogP2.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 52.86
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 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
The IUPAC name of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one (CID 75292879) is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
The canonical SMILES for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one is O=C(C=CCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
The InChIKey is QSSHJJFVCWMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4O/c17-10-7-12(19)11(18)6-9(10)2-1-3-14(27)25-4-5-26-13(8-25)23-24-15(26)16(20,21)22/h1,3,6-7H,2,4-5,8H2.
What are the key properties of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one has a molecular weight of 390.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one is sourced from PubChem (CID 75292879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).