(6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H17F3N4O2 — CID 137155429

About (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 137155429) has the molecular formula C24H17F3N4O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 137155429
• Molecular Formula: C24H17F3N4O2
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.13
• IUPAC Name: (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc3ccccc13)n1nc(C(F)(F)F)nc1N2
• InChI: InChI=1S/C24H17F3N4O2/c25-24(26,27)22-29-23-28-17-11-14(19-9-4-10-33-19)12-18(32)20(17)21(31(23)30-22)16-8-3-6-13-5-1-2-7-15(13)16/h1-10,14,21H,11-12H2,(H,28,29,30)/t14-,21-/m1/s1
• InChIKey: PGNGSBGQJJYYRP-SPLOXXLWSA-N
• XLogP: 5.46
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 137155429) is (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc3ccccc13)n1nc(C(F)(F)F)nc1N2.

What is the InChIKey of (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is PGNGSBGQJJYYRP-SPLOXXLWSA-N. The full InChI is InChI=1S/C24H17F3N4O2/c25-24(26,27)22-29-23-28-17-11-14(19-9-4-10-33-19)12-18(32)20(17)21(31(23)30-22)16-8-3-6-13-5-1-2-7-15(13)16/h1-10,14,21H,11-12H2,(H,28,29,30)/t14-,21-/m1/s1.

What are the key properties of (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 450.42 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 137155429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).