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 123653678

IUPAC1-[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=CCCc1cc(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
InChIKeyKLBKFNQBLOFYKQ-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.25
Rot. Bonds4

About 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

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 123653678) has the molecular formula C17H14F6N4O and a molecular weight of 404.31 g/mol. Its IUPAC name is 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 Name1-[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 CID123653678
Molecular FormulaC17H14F6N4O
Molecular Weight404.31 g/mol
Exact Mass404.11
IUPAC Name1-[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=CCCc1cc(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
InChIKeyKLBKFNQBLOFYKQ-UHFFFAOYSA-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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5-(2,4,5-trifluorophenyl)pent-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]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one (CID 123653678) is 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 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 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=CCCc1cc(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]-5-(2,4,5-trifluorophenyl)pent-2-en-1-one?
The InChIKey is KLBKFNQBLOFYKQ-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 123653678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).