[(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

C25H19FN6O2S — CID 67451973

About [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

[(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 67451973) has the molecular formula C25H19FN6O2S and a molecular weight of 486.53 g/mol. Its IUPAC name is [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
• PubChem CID: 67451973
• Molecular Formula: C25H19FN6O2S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.13
• IUPAC Name: [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
• SMILES: C[C@H]1c2nnc(-c3nc(-c4ccc(F)cc4)no3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
• InChI: InChI=1S/C25H19FN6O2S/c1-15-22-28-29-23(24-27-21(30-34-24)17-8-10-19(26)11-9-17)32(22)13-12-31(15)25(33)18-6-4-16(5-7-18)20-3-2-14-35-20/h2-11,14-15H,12-13H2,1H3/t15-/m0/s1
• InChIKey: AABBVPSPFWBHMR-HNNXBMFYSA-N
• XLogP: 5.08
• TPSA: 89.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?

The IUPAC name of [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 67451973) is [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

What is the SMILES notation for [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?

The canonical SMILES for [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is C[C@H]1c2nnc(-c3nc(-c4ccc(F)cc4)no3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1.

What is the InChIKey of [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?

The InChIKey is AABBVPSPFWBHMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H19FN6O2S/c1-15-22-28-29-23(24-27-21(30-34-24)17-8-10-19(26)11-9-17)32(22)13-12-31(15)25(33)18-6-4-16(5-7-18)20-3-2-14-35-20/h2-11,14-15H,12-13H2,1H3/t15-/m0/s1.

What are the key properties of [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?

[(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 486.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 67451973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).