5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C23H26ClN5S — CID 55352019

About 5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 55352019) has the molecular formula C23H26ClN5S and a molecular weight of 440.02 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 55352019
• Molecular Formula: C23H26ClN5S
• Molecular Weight: 440.02 g/mol
• Exact Mass: 439.16
• IUPAC Name: 5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: Cn1c(-c2ccccc2Cl)nn(CN2CCN(C/C=C/c3ccccc3)CC2)c1=S
• InChI: InChI=1S/C23H26ClN5S/c1-26-22(20-11-5-6-12-21(20)24)25-29(23(26)30)18-28-16-14-27(15-17-28)13-7-10-19-8-3-2-4-9-19/h2-12H,13-18H2,1H3/b10-7+
• InChIKey: LYBFIFGVTVUAFM-JXMROGBWSA-N
• XLogP: 4.56
• TPSA: 29.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.02
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 55352019) is 5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

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

The canonical SMILES for 5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2Cl)nn(CN2CCN(C/C=C/c3ccccc3)CC2)c1=S.

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

The InChIKey is LYBFIFGVTVUAFM-JXMROGBWSA-N. The full InChI is InChI=1S/C23H26ClN5S/c1-26-22(20-11-5-6-12-21(20)24)25-29(23(26)30)18-28-16-14-27(15-17-28)13-7-10-19-8-3-2-4-9-19/h2-12H,13-18H2,1H3/b10-7+.

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

5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 440.02 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 55352019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).