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

C25H29N5O2S — CID 55351995

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

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 55351995) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 55351995
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: Cn1c(C2COc3ccccc3O2)nn(CN2CCN(C/C=C/c3ccccc3)CC2)c1=S
• InChI: InChI=1S/C25H29N5O2S/c1-27-24(23-18-31-21-11-5-6-12-22(21)32-23)26-30(25(27)33)19-29-16-14-28(15-17-29)13-7-10-20-8-3-2-4-9-20/h2-12,23H,13-19H2,1H3/b10-7+
• InChIKey: LTFBFZIRPOPPBT-JXMROGBWSA-N
• XLogP: 3.75
• TPSA: 47.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	3.75
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-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 55351995) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-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-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cn1c(C2COc3ccccc3O2)nn(CN2CCN(C/C=C/c3ccccc3)CC2)c1=S.

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

The InChIKey is LTFBFZIRPOPPBT-JXMROGBWSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-27-24(23-18-31-21-11-5-6-12-22(21)32-23)26-30(25(27)33)19-29-16-14-28(15-17-29)13-7-10-20-8-3-2-4-9-20/h2-12,23H,13-19H2,1H3/b10-7+.

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

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 463.61 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 55351995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).