1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine

C7H7F3N6O — CID 79798933

IUPAC1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(N)(c1nc(-c2ncn[nH]2)no1)C(F)(F)F
InChIInChI=1S/C7H7F3N6O/c1-6(11,7(8,9)10)5-14-4(16-17-5)3-12-2-13-15-3/h2H,11H2,1H3,(H,12,13,15)
InChIKeyJOJLJBJUCAKLMX-UHFFFAOYSA-N
MW248.17 g/mol
LogP0.59
Rot. Bonds2

About 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine

1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 79798933) has the molecular formula C7H7F3N6O and a molecular weight of 248.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID79798933
Molecular FormulaC7H7F3N6O
Molecular Weight248.17 g/mol
Exact Mass248.06
IUPAC Name1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(N)(c1nc(-c2ncn[nH]2)no1)C(F)(F)F
InChIInChI=1S/C7H7F3N6O/c1-6(11,7(8,9)10)5-14-4(16-17-5)3-12-2-13-15-3/h2H,11H2,1H3,(H,12,13,15)
InChIKeyJOJLJBJUCAKLMX-UHFFFAOYSA-N
XLogP0.59
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 79798933) is 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine is CC(N)(c1nc(-c2ncn[nH]2)no1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is JOJLJBJUCAKLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N6O/c1-6(11,7(8,9)10)5-14-4(16-17-5)3-12-2-13-15-3/h2H,11H2,1H3,(H,12,13,15).
What are the key properties of 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 248.17 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 79798933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).