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

C10H11F3N4O — CID 78998866

IUPAC1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O/c1-2-3-8(18)16-4-5-17-7(6-16)14-15-9(17)10(11,12)13/h2-3H,4-6H2,1H3
InChIKeyKROHNGIMTJWQHC-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.22
Rot. Bonds1

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

1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one (PubChem CID 78998866) has the molecular formula C10H11F3N4O and a molecular weight of 260.22 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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]but-2-en-1-one
PubChem CID78998866
Molecular FormulaC10H11F3N4O
Molecular Weight260.22 g/mol
Exact Mass260.09
IUPAC Name1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O/c1-2-3-8(18)16-4-5-17-7(6-16)14-15-9(17)10(11,12)13/h2-3H,4-6H2,1H3
InChIKeyKROHNGIMTJWQHC-UHFFFAOYSA-N
XLogP1.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]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]but-2-en-1-one (CID 78998866) is 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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]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]but-2-en-1-one is CC=CC(=O)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]but-2-en-1-one?
The InChIKey is KROHNGIMTJWQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O/c1-2-3-8(18)16-4-5-17-7(6-16)14-15-9(17)10(11,12)13/h2-3H,4-6H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one?
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one has a molecular weight of 260.22 g/mol, XLogP of 1.22, 1 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]but-2-en-1-one is sourced from PubChem (CID 78998866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).