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

C9H8F3N5O — CID 64577713

IUPAC3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
SMILESN#CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)8-15-14-6-5-16(3-4-17(6)8)7(18)1-2-13/h1,3-5H2
InChIKeyONYKFPDPZRIHLN-UHFFFAOYSA-N
MW259.19 g/mol
LogP0.55
Rot. Bonds1

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

3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile (PubChem CID 64577713) has the molecular formula C9H8F3N5O and a molecular weight of 259.19 g/mol. Its IUPAC name is 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
PubChem CID64577713
Molecular FormulaC9H8F3N5O
Molecular Weight259.19 g/mol
Exact Mass259.07
IUPAC Name3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
SMILESN#CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)8-15-14-6-5-16(3-4-17(6)8)7(18)1-2-13/h1,3-5H2
InChIKeyONYKFPDPZRIHLN-UHFFFAOYSA-N
XLogP0.55
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile (CID 64577713) is 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile is N#CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
The InChIKey is ONYKFPDPZRIHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O/c10-9(11,12)8-15-14-6-5-16(3-4-17(6)8)7(18)1-2-13/h1,3-5H2.
What are the key properties of 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile has a molecular weight of 259.19 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile is sourced from PubChem (CID 64577713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).