5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid

C9H15F3N4O3 — CID 171927977

IUPAC5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESCCC(C)[C@H](N)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
LogP1.33
Rot. Bonds3

About 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid

5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 171927977) has the molecular formula C9H15F3N4O3 and a molecular weight of 284.24 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID171927977
Molecular FormulaC9H15F3N4O3
Molecular Weight284.24 g/mol
Exact Mass284.11
IUPAC Name5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESCCC(C)[C@H](N)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
XLogP1.33
TPSA128.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid (CID 171927977) is 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid is CCC(C)[C@H](N)c1nnc(N)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid?
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 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid?
5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 284.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).