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

C23H31N7O2S — CID 30140254

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

4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione (PubChem CID 30140254) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is 4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
• PubChem CID: 30140254
• Molecular Formula: C23H31N7O2S
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.23
• IUPAC Name: 4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
• SMILES: Cc1cc(CN2CCN(Cn3nc(N4CCOCC4)n(Cc4ccccc4)c3=S)CC2)on1
• InChI: InChI=1S/C23H31N7O2S/c1-19-15-21(32-25-19)17-26-7-9-27(10-8-26)18-30-23(33)29(16-20-5-3-2-4-6-20)22(24-30)28-11-13-31-14-12-28/h2-6,15H,7-14,16-18H2,1H3
• InChIKey: WTVFZOPWQWVNKS-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 67.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?

The IUPAC name of 4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione (CID 30140254) is 4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione.

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

The canonical SMILES for 4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione is Cc1cc(CN2CCN(Cn3nc(N4CCOCC4)n(Cc4ccccc4)c3=S)CC2)on1.

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

The InChIKey is WTVFZOPWQWVNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-19-15-21(32-25-19)17-26-7-9-27(10-8-26)18-30-23(33)29(16-20-5-3-2-4-6-20)22(24-30)28-11-13-31-14-12-28/h2-6,15H,7-14,16-18H2,1H3.

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

4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 469.62 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 30140254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).