5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole

C16H12F3N3O2 — CID 2746080

IUPAC5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(-c3ccc(OCC(F)(F)F)nc3)no2)cc1
InChIInChI=1S/C16H12F3N3O2/c1-10-2-4-11(5-3-10)15-21-14(22-24-15)12-6-7-13(20-8-12)23-9-16(17,18)19/h2-8H,9H2,1H3
InChIKeyLEFBNYAQFHQHRG-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.05
Rot. Bonds4

About 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole

5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 2746080) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID2746080
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(-c3ccc(OCC(F)(F)F)nc3)no2)cc1
InChIInChI=1S/C16H12F3N3O2/c1-10-2-4-11(5-3-10)15-21-14(22-24-15)12-6-7-13(20-8-12)23-9-16(17,18)19/h2-8H,9H2,1H3
InChIKeyLEFBNYAQFHQHRG-UHFFFAOYSA-N
XLogP4.05
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 976135
CID 976135
CID 891438
CID 891438
CID 763855
CID 763855
CID 789891
CID 789891
CID 789864
CID 789864
CID 1872802
CID 1872802
CID 9948499
CID 9948499
CID 678423
CID 678423
CID 789859
CID 789859
CID 806077
CID 806077
CID 848354
CID 848354
CID 2033237
CID 2033237

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole (CID 2746080) is 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole is Cc1ccc(-c2nc(-c3ccc(OCC(F)(F)F)nc3)no2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is LEFBNYAQFHQHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-10-2-4-11(5-3-10)15-21-14(22-24-15)12-6-7-13(20-8-12)23-9-16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole?
5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 335.29 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2746080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).