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

C11H16F3N5O — CID 64577505

IUPAC(2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O/c1-6(2)8(15)9(20)18-3-4-19-7(5-18)16-17-10(19)11(12,13)14/h6,8H,3-5,15H2,1-2H3/t8-/m0/s1
InChIKeyAXZNSTTVUWAPBO-QMMMGPOBSA-N
MW291.28 g/mol
LogP0.62
Rot. Bonds2

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

(2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 64577505) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID64577505
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name(2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O/c1-6(2)8(15)9(20)18-3-4-19-7(5-18)16-17-10(19)11(12,13)14/h6,8H,3-5,15H2,1-2H3/t8-/m0/s1
InChIKeyAXZNSTTVUWAPBO-QMMMGPOBSA-N
XLogP0.62
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 64577505) is (2S)-2-amino-3-methyl-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 (2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is AXZNSTTVUWAPBO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F3N5O/c1-6(2)8(15)9(20)18-3-4-19-7(5-18)16-17-10(19)11(12,13)14/h6,8H,3-5,15H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
(2S)-2-amino-3-methyl-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 291.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-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 64577505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).