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

C12H17F3N4O2 — CID 115950356

IUPAC2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC(C)(C)OCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c1-11(2,3)21-7-9(20)18-4-5-19-8(6-18)16-17-10(19)12(13,14)15/h4-7H2,1-3H3
InChIKeyOJILDUBZUFVGOY-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.45
Rot. Bonds2

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

2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 115950356) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID115950356
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC(C)(C)OCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c1-11(2,3)21-7-9(20)18-4-5-19-8(6-18)16-17-10(19)12(13,14)15/h4-7H2,1-3H3
InChIKeyOJILDUBZUFVGOY-UHFFFAOYSA-N
XLogP1.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 115950356) is 2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is CC(C)(C)OCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is OJILDUBZUFVGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-11(2,3)21-7-9(20)18-4-5-19-8(6-18)16-17-10(19)12(13,14)15/h4-7H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 306.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 115950356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).