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

C15H24F3N5O3 — CID 155314999

IUPAC(2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1CCn2c(CC(C)C)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N5O.C2HF3O2/c1-4-10(14)13(19)17-5-6-18-11(7-9(2)3)15-16-12(18)8-17;3-2(4,5)1(6)7/h9-10H,4-8,14H2,1-3H3;(H,6,7)/t10-;/m0./s1
InChIKeyWEDRODBZXHIYPI-PPHPATTJSA-N
MW379.38 g/mol
LogP1.19
Rot. Bonds4

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

(2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155314999) has the molecular formula C15H24F3N5O3 and a molecular weight of 379.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155314999
Molecular FormulaC15H24F3N5O3
Molecular Weight379.38 g/mol
Exact Mass379.18
IUPAC Name(2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1CCn2c(CC(C)C)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N5O.C2HF3O2/c1-4-10(14)13(19)17-5-6-18-11(7-9(2)3)15-16-12(18)8-17;3-2(4,5)1(6)7/h9-10H,4-8,14H2,1-3H3;(H,6,7)/t10-;/m0./s1
InChIKeyWEDRODBZXHIYPI-PPHPATTJSA-N
XLogP1.19
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 155314999) is (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid is CC[C@H](N)C(=O)N1CCn2c(CC(C)C)nnc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is WEDRODBZXHIYPI-PPHPATTJSA-N. The full InChI is InChI=1S/C13H23N5O.C2HF3O2/c1-4-10(14)13(19)17-5-6-18-11(7-9(2)3)15-16-12(18)8-17;3-2(4,5)1(6)7/h9-10H,4-8,14H2,1-3H3;(H,6,7)/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 379.38 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155314999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).