[(8R)-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 67452602

IUPAC[(8R)-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
SMILESC[C@@H]1c2nnc(-c3nc(-c4ccc(F)cc4)no3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=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-/m1/s1
InChIKeyAABBVPSPFWBHMR-OAHLLOKOSA-N
MW486.53 g/mol
LogP5.08
Rot. Bonds4

About [(8R)-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

[(8R)-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 67452602) has the molecular formula C25H19FN6O2S and a molecular weight of 486.53 g/mol. Its IUPAC name is [(8R)-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[(8R)-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 CID67452602
Molecular FormulaC25H19FN6O2S
Molecular Weight486.53 g/mol
Exact Mass486.13
IUPAC Name[(8R)-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
SMILESC[C@@H]1c2nnc(-c3nc(-c4ccc(F)cc4)no3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=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-/m1/s1
InChIKeyAABBVPSPFWBHMR-OAHLLOKOSA-N
XLogP5.08
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(8R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R)-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 [(8R)-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 67452602) is [(8R)-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 [(8R)-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 [(8R)-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 [(8R)-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-OAHLLOKOSA-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-/m1/s1.
What are the key properties of [(8R)-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?
[(8R)-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 [(8R)-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 67452602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).