[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate

C9H15F3N4O3 — CID 87342536

IUPAC[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate
SMILESCCC(C)[C@H]([NH3+])c1nnc(N)o1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H14N4O.C2HF3O2/c1-3-4(2)5(8)6-10-11-7(9)12-6;3-2(4,5)1(6)7/h4-5H,3,8H2,1-2H3,(H2,9,11);(H,6,7)/t4?,5-;/m0./s1
InChIKeyUBQVSTBGUONUJO-YKXIHYLHSA-N
MW284.24 g/mol
LogP-0.72
Rot. Bonds3

About [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate

[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate (PubChem CID 87342536) has the molecular formula C9H15F3N4O3 and a molecular weight of 284.24 g/mol. Its IUPAC name is [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate
PubChem CID87342536
Molecular FormulaC9H15F3N4O3
Molecular Weight284.24 g/mol
Exact Mass284.11
IUPAC Name[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate
SMILESCCC(C)[C@H]([NH3+])c1nnc(N)o1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H14N4O.C2HF3O2/c1-3-4(2)5(8)6-10-11-7(9)12-6;3-2(4,5)1(6)7/h4-5H,3,8H2,1-2H3,(H2,9,11);(H,6,7)/t4?,5-;/m0./s1
InChIKeyUBQVSTBGUONUJO-YKXIHYLHSA-N
XLogP-0.72
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate (CID 87342536) is [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate is CCC(C)[C@H]([NH3+])c1nnc(N)o1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is UBQVSTBGUONUJO-YKXIHYLHSA-N. The full InChI is InChI=1S/C7H14N4O.C2HF3O2/c1-3-4(2)5(8)6-10-11-7(9)12-6;3-2(4,5)1(6)7/h4-5H,3,8H2,1-2H3,(H2,9,11);(H,6,7)/t4?,5-;/m0./s1.
What are the key properties of [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate?
[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 284.24 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87342536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).