5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole

C21H10F3N5O — CID 68555544

IUPAC5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole
SMILESFc1cc(F)c(-c2nc3occn3c2-c2ccc3nnc(C4=CC=C4)n3c2)cc1F
InChIInChI=1S/C21H10F3N5O/c22-14-9-16(24)15(23)8-13(14)18-19(28-6-7-30-21(28)25-18)12-4-5-17-26-27-20(29(17)10-12)11-2-1-3-11/h1-10H
InChIKeySPPPDWKYQKAZRM-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.67
Rot. Bonds3

About 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole

5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole (PubChem CID 68555544) has the molecular formula C21H10F3N5O and a molecular weight of 405.34 g/mol. Its IUPAC name is 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole
PubChem CID68555544
Molecular FormulaC21H10F3N5O
Molecular Weight405.34 g/mol
Exact Mass405.08
IUPAC Name5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole
SMILESFc1cc(F)c(-c2nc3occn3c2-c2ccc3nnc(C4=CC=C4)n3c2)cc1F
InChIInChI=1S/C21H10F3N5O/c22-14-9-16(24)15(23)8-13(14)18-19(28-6-7-30-21(28)25-18)12-4-5-17-26-27-20(29(17)10-12)11-2-1-3-11/h1-10H
InChIKeySPPPDWKYQKAZRM-UHFFFAOYSA-N
XLogP4.67
TPSA60.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole (CID 68555544) is 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole is Fc1cc(F)c(-c2nc3occn3c2-c2ccc3nnc(C4=CC=C4)n3c2)cc1F.
What is the InChIKey of 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole?
The InChIKey is SPPPDWKYQKAZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F3N5O/c22-14-9-16(24)15(23)8-13(14)18-19(28-6-7-30-21(28)25-18)12-4-5-17-26-27-20(29(17)10-12)11-2-1-3-11/h1-10H.
What are the key properties of 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole?
5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole has a molecular weight of 405.34 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclobutadienyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-6-(2,4,5-trifluorophenyl)imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 68555544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).