5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C25H16F6N6O4 — CID 73330942

IUPAC5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)Oc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H15F3N6O2.C2HF3O2/c24-23(25,26)33-18-10-8-16(9-11-18)19-29-22(34-31-19)20-28-21(17-7-4-12-27-13-17)32(30-20)14-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-13H,14H2;(H,6,7)
InChIKeyYLJLESHSMXFFIY-UHFFFAOYSA-N
MW578.43 g/mol
LogP5.64
Rot. Bonds6

About 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 73330942) has the molecular formula C25H16F6N6O4 and a molecular weight of 578.43 g/mol. Its IUPAC name is 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID73330942
Molecular FormulaC25H16F6N6O4
Molecular Weight578.43 g/mol
Exact Mass578.11
IUPAC Name5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)Oc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H15F3N6O2.C2HF3O2/c24-23(25,26)33-18-10-8-16(9-11-18)19-29-22(34-31-19)20-28-21(17-7-4-12-27-13-17)32(30-20)14-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-13H,14H2;(H,6,7)
InChIKeyYLJLESHSMXFFIY-UHFFFAOYSA-N
XLogP5.64
TPSA129.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.43
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 73330942) is 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is FC(F)(F)Oc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is YLJLESHSMXFFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O2.C2HF3O2/c24-23(25,26)33-18-10-8-16(9-11-18)19-29-22(34-31-19)20-28-21(17-7-4-12-27-13-17)32(30-20)14-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-13H,14H2;(H,6,7).
What are the key properties of 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 578.43 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73330942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).