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

C12H17F3N4O — CID 67977981

IUPAC3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-11(2,3)6-9(20)18-4-5-19-8(7-18)16-17-10(19)12(13,14)15/h4-7H2,1-3H3
InChIKeyDPCGOFYQVMQLGC-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.08
Rot. Bonds1

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

3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 67977981) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID67977981
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-11(2,3)6-9(20)18-4-5-19-8(7-18)16-17-10(19)12(13,14)15/h4-7H2,1-3H3
InChIKeyDPCGOFYQVMQLGC-UHFFFAOYSA-N
XLogP2.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
1-[3-(Propan-2-YL)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-7-YL]pentan-1-one
CID 53193646
3-[[4,4-Dimethylpentyl(methyl)amino]methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 132392013
2-cyclopropyl-N,2-dimethyl-N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}propanamide
CID 132391835
1-ethyl-N-methyl-N-{[8-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}cyclopropane-1-carboxamide
CID 136560297
2-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 57906455
N,N-dimethyl-2-[7-propan-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]acetamide
CID 57917208
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 59638567
Sitagliptin Impurity 165
CID 59856276
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 64576939
1-(3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butane-1,3-dione
CID 64577522
3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
CID 64577713

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 67977981) is 3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CC(C)(C)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is DPCGOFYQVMQLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-11(2,3)6-9(20)18-4-5-19-8(7-18)16-17-10(19)12(13,14)15/h4-7H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 290.29 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 67977981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).