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

C17H19F3N4O — CID 164692015

IUPAC1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1nnc2n1[C@H](Cc1ccccc1)CN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C17H19F3N4O/c1-12-21-22-15-11-23(16(25)7-8-17(18,19)20)10-14(24(12)15)9-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3/t14-/m1/s1
InChIKeyMBDHXGSECDEDBK-CQSZACIVSA-N
MW352.36 g/mol
LogP3.06
Rot. Bonds4

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

1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 164692015) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one
PubChem CID164692015
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1nnc2n1[C@H](Cc1ccccc1)CN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C17H19F3N4O/c1-12-21-22-15-11-23(16(25)7-8-17(18,19)20)10-14(24(12)15)9-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3/t14-/m1/s1
InChIKeyMBDHXGSECDEDBK-CQSZACIVSA-N
XLogP3.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Related Compounds

1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid
CID 171316666
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-cyclopropyl-1,2-oxazol-5-yl)methanone
CID 164688246
5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 164692268
3-(benzenesulfonyl)-1-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 164696920
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 164696498
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-methoxy-2-pyridinyl)methanone
CID 164698739
(5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 164698443
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
4,4,4-trifluoro-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 154883649
1-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridin-4-ylpropan-1-one
CID 164692866
4,4,4-trifluoro-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
CID 164692889
4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
CID 129355632

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one (CID 164692015) is 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one is Cc1nnc2n1[C@H](Cc1ccccc1)CN(C(=O)CCC(F)(F)F)C2.
What is the InChIKey of 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is MBDHXGSECDEDBK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-12-21-22-15-11-23(16(25)7-8-17(18,19)20)10-14(24(12)15)9-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one?
1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 352.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 164692015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).