5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

C23H26ClN5OS — CID 31133613

About 5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 31133613) has the molecular formula C23H26ClN5OS and a molecular weight of 456.02 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
• PubChem CID: 31133613
• Molecular Formula: C23H26ClN5OS
• Molecular Weight: 456.02 g/mol
• Exact Mass: 455.15
• IUPAC Name: 5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
• SMILES: Cn1c(-c2ccccc2Cl)nn(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1=S
• InChI: InChI=1S/C23H26ClN5OS/c1-26-22(19-4-2-3-5-20(19)24)25-29(23(26)31)16-28-11-9-27(10-12-28)15-17-6-7-21-18(14-17)8-13-30-21/h2-7,14H,8-13,15-16H2,1H3
• InChIKey: ILDNXNRUVHKCGV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 38.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.02
LogP ≤ 5	3.98
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 5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?

The IUPAC name of 5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 31133613) is 5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

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

The canonical SMILES for 5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2Cl)nn(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1=S.

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

The InChIKey is ILDNXNRUVHKCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5OS/c1-26-22(19-4-2-3-5-20(19)24)25-29(23(26)31)16-28-11-9-27(10-12-28)15-17-6-7-21-18(14-17)8-13-30-21/h2-7,14H,8-13,15-16H2,1H3.

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

5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 456.02 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 31133613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).