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

C23H15F3N6O2 — CID 73330943

IUPAC5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1
InChIInChI=1S/C23H15F3N6O2/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/h1-13H,14H2
InChIKeySKVKLQBHMJNEEX-UHFFFAOYSA-N
MW464.41 g/mol
LogP5.00
Rot. Bonds6

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

5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 73330943) has the molecular formula C23H15F3N6O2 and a molecular weight of 464.41 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.

Molecular Properties

Compound Name5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID73330943
Molecular FormulaC23H15F3N6O2
Molecular Weight464.41 g/mol
Exact Mass464.12
IUPAC Name5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1
InChIInChI=1S/C23H15F3N6O2/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/h1-13H,14H2
InChIKeySKVKLQBHMJNEEX-UHFFFAOYSA-N
XLogP5.00
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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?
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 (CID 73330943) is 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
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?
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 is FC(F)(F)Oc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1.
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?
The InChIKey is SKVKLQBHMJNEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O2/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/h1-13H,14H2.
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?
5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 464.41 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 73330943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).