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

C22H27N5OS — CID 167849280

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

4-methyl-5-(2-methylfuran-3-yl)-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 167849280) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-methyl-5-(2-methylfuran-3-yl)-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-methyl-5-(2-methylfuran-3-yl)-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 167849280
• Molecular Formula: C22H27N5OS
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.19
• IUPAC Name: 4-methyl-5-(2-methylfuran-3-yl)-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: Cc1occc1-c1nn(CN2CCN(C/C=C/c3ccccc3)CC2)c(=S)n1C
• InChI: InChI=1S/C22H27N5OS/c1-18-20(10-16-28-18)21-23-27(22(29)24(21)2)17-26-14-12-25(13-15-26)11-6-9-19-7-4-3-5-8-19/h3-10,16H,11-15,17H2,1-2H3/b9-6+
• InChIKey: QAFTYHKXOACSJB-RMKNXTFCSA-N
• XLogP: 3.81
• TPSA: 42.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-5-(2-methylfuran-3-yl)-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 167849280) is 4-methyl-5-(2-methylfuran-3-yl)-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

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

The canonical SMILES for 4-methyl-5-(2-methylfuran-3-yl)-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1occc1-c1nn(CN2CCN(C/C=C/c3ccccc3)CC2)c(=S)n1C.

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

The InChIKey is QAFTYHKXOACSJB-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-18-20(10-16-28-18)21-23-27(22(29)24(21)2)17-26-14-12-25(13-15-26)11-6-9-19-7-4-3-5-8-19/h3-10,16H,11-15,17H2,1-2H3/b9-6+.

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

4-methyl-5-(2-methylfuran-3-yl)-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 409.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-(2-methylfuran-3-yl)-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 167849280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).