5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

C24H25ClN6OS — CID 30139597

About 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 30139597) has the molecular formula C24H25ClN6OS and a molecular weight of 481.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
• PubChem CID: 30139597
• Molecular Formula: C24H25ClN6OS
• Molecular Weight: 481.03 g/mol
• Exact Mass: 480.15
• IUPAC Name: 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
• SMILES: Cc1cc(CN2CCN(Cn3nc(-c4ccc(Cl)cc4)n(-c4ccccc4)c3=S)CC2)on1
• InChI: InChI=1S/C24H25ClN6OS/c1-18-15-22(32-27-18)16-28-11-13-29(14-12-28)17-30-24(33)31(21-5-3-2-4-6-21)23(26-30)19-7-9-20(25)10-8-19/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: ZDNIDPJRBGYAEM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 55.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.03
LogP ≤ 5	4.80
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-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

The IUPAC name of 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 30139597) is 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is Cc1cc(CN2CCN(Cn3nc(-c4ccc(Cl)cc4)n(-c4ccccc4)c3=S)CC2)on1.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

The InChIKey is ZDNIDPJRBGYAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6OS/c1-18-15-22(32-27-18)16-28-11-13-29(14-12-28)17-30-24(33)31(21-5-3-2-4-6-21)23(26-30)19-7-9-20(25)10-8-19/h2-10,15H,11-14,16-17H2,1H3.

What are the key properties of 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 481.03 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 30139597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).