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

C14H21F3N4O — CID 123760905

IUPAC5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one
SMILESCCC(C)CCCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H21F3N4O/c1-3-10(2)5-4-6-12(22)20-7-8-21-11(9-20)18-19-13(21)14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyRBOMULUFUOPWSQ-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.86
Rot. Bonds5

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

5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one (PubChem CID 123760905) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one.

Molecular Properties

Compound Name5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one
PubChem CID123760905
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one
SMILESCCC(C)CCCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H21F3N4O/c1-3-10(2)5-4-6-12(22)20-7-8-21-11(9-20)18-19-13(21)14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyRBOMULUFUOPWSQ-UHFFFAOYSA-N
XLogP2.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.86
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-[7-(cyclohexanecarbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 110262099
2-cyclopentyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 47228592
2-cyclohexyl-1-[3-isopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-ethanone
CID 53193622
3-cyclopentyl-1-[3-isopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-propanone
CID 53193623
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-cyclopentyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71836697
cycloheptyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 71930214
2-bicyclo[2.2.1]heptanyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 72005295
N-methyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-1-(2-methylpropyl)cyclopentane-1-carboxamide
CID 132391823
(3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide
CID 164638297
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one?
The IUPAC name of 5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one (CID 123760905) is 5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one.
What is the SMILES notation for 5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one?
The canonical SMILES for 5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one is CCC(C)CCCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one?
The InChIKey is RBOMULUFUOPWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-3-10(2)5-4-6-12(22)20-7-8-21-11(9-20)18-19-13(21)14(15,16)17/h10H,3-9H2,1-2H3.
What are the key properties of 5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one?
5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one has a molecular weight of 318.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one is sourced from PubChem (CID 123760905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).