5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

C23H22ClFN6OS — CID 52909507

About 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 52909507) has the molecular formula C23H22ClFN6OS and a molecular weight of 484.99 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
• PubChem CID: 52909507
• Molecular Formula: C23H22ClFN6OS
• Molecular Weight: 484.99 g/mol
• Exact Mass: 484.12
• IUPAC Name: 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
• SMILES: Cn1c(-c2ccccc2Cl)nn(CN2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S
• InChI: InChI=1S/C23H22ClFN6OS/c1-29-21(18-6-2-3-7-19(18)24)27-31(23(29)33)14-30-12-4-5-16(13-30)22-26-20(28-32-22)15-8-10-17(25)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3/t16-/m0/s1
• InChIKey: RTUHQNIUOVIGPS-INIZCTEOSA-N
• XLogP: 5.30
• TPSA: 64.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?

The IUPAC name of 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 52909507) is 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?

The canonical SMILES for 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2Cl)nn(CN2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S.

What is the InChIKey of 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?

The InChIKey is RTUHQNIUOVIGPS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClFN6OS/c1-29-21(18-6-2-3-7-19(18)24)27-31(23(29)33)14-30-12-4-5-16(13-30)22-26-20(28-32-22)15-8-10-17(25)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3/t16-/m0/s1.

What are the key properties of 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?

5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 484.99 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-2-[[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 52909507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).