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

C10H10F3N5O — CID 64574847

IUPAC2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
SMILESCC(C#N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H10F3N5O/c1-6(4-14)8(19)17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6H,2-3,5H2,1H3
InChIKeyYZOFFKFTTYAOKP-UHFFFAOYSA-N
MW273.22 g/mol
LogP0.80
Rot. Bonds1

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

2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile (PubChem CID 64574847) has the molecular formula C10H10F3N5O and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
PubChem CID64574847
Molecular FormulaC10H10F3N5O
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
SMILESCC(C#N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H10F3N5O/c1-6(4-14)8(19)17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6H,2-3,5H2,1H3
InChIKeyYZOFFKFTTYAOKP-UHFFFAOYSA-N
XLogP0.80
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
The IUPAC name of 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile (CID 64574847) is 2-methyl-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 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
The canonical SMILES for 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile is CC(C#N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
The InChIKey is YZOFFKFTTYAOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O/c1-6(4-14)8(19)17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6H,2-3,5H2,1H3.
What are the key properties of 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile?
2-methyl-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 273.22 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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 64574847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).