2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C22H25N7OS — CID 92857458

About 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 92857458) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

• Compound Name: 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
• PubChem CID: 92857458
• Molecular Formula: C22H25N7OS
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.18
• IUPAC Name: 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
• SMILES: Cc1ccc(-c2noc([C@@H](C)N3CCN(Cn4nc5ccccn5c4=S)CC3)n2)cc1
• InChI: InChI=1S/C22H25N7OS/c1-16-6-8-18(9-7-16)20-23-21(30-25-20)17(2)27-13-11-26(12-14-27)15-29-22(31)28-10-4-3-5-19(28)24-29/h3-10,17H,11-15H2,1-2H3/t17-/m1/s1
• InChIKey: QTYGPYBRWHRIIL-QGZVFWFLSA-N
• XLogP: 3.56
• TPSA: 67.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?

The IUPAC name of 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 92857458) is 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

What is the SMILES notation for 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?

The canonical SMILES for 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is Cc1ccc(-c2noc([C@@H](C)N3CCN(Cn4nc5ccccn5c4=S)CC3)n2)cc1.

What is the InChIKey of 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?

The InChIKey is QTYGPYBRWHRIIL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-16-6-8-18(9-7-16)20-23-21(30-25-20)17(2)27-13-11-26(12-14-27)15-29-22(31)28-10-4-3-5-19(28)24-29/h3-10,17H,11-15H2,1-2H3/t17-/m1/s1.

What are the key properties of 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?

2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 435.56 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 92857458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).