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

C7H6F3N5O2 — CID 63346206

IUPAC1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESOC(Cc1nc(-c2ncn[nH]2)no1)C(F)(F)F
InChIInChI=1S/C7H6F3N5O2/c8-7(9,10)3(16)1-4-13-6(15-17-4)5-11-2-12-14-5/h2-3,16H,1H2,(H,11,12,14)
InChIKeyVQEZPUAJZYOAIL-UHFFFAOYSA-N
MW249.15 g/mol
LogP0.32
Rot. Bonds3

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

1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol (PubChem CID 63346206) has the molecular formula C7H6F3N5O2 and a molecular weight of 249.15 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]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
PubChem CID63346206
Molecular FormulaC7H6F3N5O2
Molecular Weight249.15 g/mol
Exact Mass249.05
IUPAC Name1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESOC(Cc1nc(-c2ncn[nH]2)no1)C(F)(F)F
InChIInChI=1S/C7H6F3N5O2/c8-7(9,10)3(16)1-4-13-6(15-17-4)5-11-2-12-14-5/h2-3,16H,1H2,(H,11,12,14)
InChIKeyVQEZPUAJZYOAIL-UHFFFAOYSA-N
XLogP0.32
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 62946117
1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345626
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346676
1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346798
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63743198
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63744736
3-(1H-1,2,4-triazol-5-yl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 65713839
5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 103212094
(2S)-2-amino-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 28103339
(2R)-2-amino-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 28103341
(1S,2R)-1-amino-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 28549930
5-(2-methoxyethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62945301

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]propan-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]propan-2-ol (CID 63346206) is 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-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]propan-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]propan-2-ol is OC(Cc1nc(-c2ncn[nH]2)no1)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]propan-2-ol?
The InChIKey is VQEZPUAJZYOAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N5O2/c8-7(9,10)3(16)1-4-13-6(15-17-4)5-11-2-12-14-5/h2-3,16H,1H2,(H,11,12,14).
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]propan-2-ol?
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol has a molecular weight of 249.15 g/mol, XLogP of 0.32, 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]propan-2-ol is sourced from PubChem (CID 63346206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).