2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole

C17H8F6N8O — CID 168984135

IUPAC2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2ncn(/C=C(\c3cncnc3)c3nnco3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H8F6N8O/c18-16(19,20)12-1-9(2-13(28-12)17(21,22)23)14-26-7-31(30-14)5-11(15-29-27-8-32-15)10-3-24-6-25-4-10/h1-8H/b11-5+
InChIKeyZBRJEVDEVXUTND-VZUCSPMQSA-N
MW454.29 g/mol
LogP3.60
Rot. Bonds4

About 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole

2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole (PubChem CID 168984135) has the molecular formula C17H8F6N8O and a molecular weight of 454.29 g/mol. Its IUPAC name is 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole
PubChem CID168984135
Molecular FormulaC17H8F6N8O
Molecular Weight454.29 g/mol
Exact Mass454.07
IUPAC Name2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2ncn(/C=C(\c3cncnc3)c3nnco3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H8F6N8O/c18-16(19,20)12-1-9(2-13(28-12)17(21,22)23)14-26-7-31(30-14)5-11(15-29-27-8-32-15)10-3-24-6-25-4-10/h1-8H/b11-5+
InChIKeyZBRJEVDEVXUTND-VZUCSPMQSA-N
XLogP3.60
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

2-pyridin-4-yl-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137924
(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 168984226
2-(Difluoromethyl)-5-[2-[(5-pyridin-2-yltetrazol-2-yl)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole
CID 172465230
(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-N-methoxy-2-pyrimidin-5-ylprop-2-enamide
CID 178313786
5-Cyclopropyl-2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 17022441
2-[(Z)-2-[3-[2,6-bis(trifluoromethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 134366078
2-(Difluoromethyl)-5-[2-[5-[(3-fluorophenyl)methyl]pyrazol-1-yl]-4-pyridinyl]-1,3,4-oxadiazole
CID 154665064
2-(Difluoromethyl)-5-[2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-pyridinyl]-1,3,4-oxadiazole
CID 154665099
2-(Difluoromethyl)-5-[2-[5-[(3-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-1,3,4-oxadiazole
CID 162511001
2-(Difluoromethyl)-5-[2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-4-pyridinyl]-1,3,4-oxadiazole
CID 162511112
(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(2-cyanopyrimidin-5-yl)prop-2-enamide
CID 168984001
methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 168984027

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole (CID 168984135) is 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole is FC(F)(F)c1cc(-c2ncn(/C=C(\c3cncnc3)c3nnco3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole?
The InChIKey is ZBRJEVDEVXUTND-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H8F6N8O/c18-16(19,20)12-1-9(2-13(28-12)17(21,22)23)14-26-7-31(30-14)5-11(15-29-27-8-32-15)10-3-24-6-25-4-10/h1-8H/b11-5+.
What are the key properties of 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole?
2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole has a molecular weight of 454.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-pyrimidin-5-ylethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 168984135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).