5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C26H27ClN6OS — CID 10815468

About 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 10815468) has the molecular formula C26H27ClN6OS and a molecular weight of 507.06 g/mol. Its IUPAC name is 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
• PubChem CID: 10815468
• Molecular Formula: C26H27ClN6OS
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.17
• IUPAC Name: 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
• SMILES: CN1CCN(Cn2nc(Cc3ccccc3)n(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)c2=S)CC1
• InChI: InChI=1S/C26H27ClN6OS/c1-30-13-15-31(16-14-30)19-32-26(35)33(25(29-32)17-20-5-3-2-4-6-20)28-18-23-11-12-24(34-23)21-7-9-22(27)10-8-21/h2-12,18H,13-17,19H2,1H3/b28-18+
• InChIKey: INFHPJAYDWVYGM-MTDXEUNCSA-N
• XLogP: 5.01
• TPSA: 54.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 10815468) is 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is CN1CCN(Cn2nc(Cc3ccccc3)n(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)c2=S)CC1.

What is the InChIKey of 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?

The InChIKey is INFHPJAYDWVYGM-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H27ClN6OS/c1-30-13-15-31(16-14-30)19-32-26(35)33(25(29-32)17-20-5-3-2-4-6-20)28-18-23-11-12-24(34-23)21-7-9-22(27)10-8-21/h2-12,18H,13-17,19H2,1H3/b28-18+.

What are the key properties of 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?

5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 507.06 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 10815468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).