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

C8H8F3N5O2 — CID 63744736

IUPAC1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(c1nc(-c2ncn[nH]2)no1)C(O)C(F)(F)F
InChIInChI=1S/C8H8F3N5O2/c1-3(4(17)8(9,10)11)7-14-6(16-18-7)5-12-2-13-15-5/h2-4,17H,1H3,(H,12,13,15)
InChIKeyYTEHZRZQMSTYDT-UHFFFAOYSA-N
MW263.18 g/mol
LogP0.88
Rot. Bonds3

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

1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 63744736) has the molecular formula C8H8F3N5O2 and a molecular weight of 263.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID63744736
Molecular FormulaC8H8F3N5O2
Molecular Weight263.18 g/mol
Exact Mass263.06
IUPAC Name1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(c1nc(-c2ncn[nH]2)no1)C(O)C(F)(F)F
InChIInChI=1S/C8H8F3N5O2/c1-3(4(17)8(9,10)11)7-14-6(16-18-7)5-12-2-13-15-5/h2-4,17H,1H3,(H,12,13,15)
InChIKeyYTEHZRZQMSTYDT-UHFFFAOYSA-N
XLogP0.88
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 50.88
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-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 63744736) is 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol is CC(c1nc(-c2ncn[nH]2)no1)C(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is YTEHZRZQMSTYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O2/c1-3(4(17)8(9,10)11)7-14-6(16-18-7)5-12-2-13-15-5/h2-4,17H,1H3,(H,12,13,15).
What are the key properties of 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 263.18 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 63744736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).