2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione

C23H19ClN6S — CID 10928427

About 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione

2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione (PubChem CID 10928427) has the molecular formula C23H19ClN6S and a molecular weight of 446.97 g/mol. Its IUPAC name is 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione.

Molecular Properties

• Compound Name: 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione
• PubChem CID: 10928427
• Molecular Formula: C23H19ClN6S
• Molecular Weight: 446.97 g/mol
• Exact Mass: 446.11
• IUPAC Name: 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione
• SMILES: S=c1n(CNCc2ccccc2)nc2n(-c3ccccc3)c(-c3ccc(Cl)cc3)nn12
• InChI: InChI=1S/C23H19ClN6S/c24-19-13-11-18(12-14-19)21-26-30-22(29(21)20-9-5-2-6-10-20)27-28(23(30)31)16-25-15-17-7-3-1-4-8-17/h1-14,25H,15-16H2
• InChIKey: QTIKBUQXGTUZHV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 52.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.97
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione?

The IUPAC name of 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione (CID 10928427) is 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione.

What is the SMILES notation for 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione?

The canonical SMILES for 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione is S=c1n(CNCc2ccccc2)nc2n(-c3ccccc3)c(-c3ccc(Cl)cc3)nn12.

What is the InChIKey of 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione?

The InChIKey is QTIKBUQXGTUZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6S/c24-19-13-11-18(12-14-19)21-26-30-22(29(21)20-9-5-2-6-10-20)27-28(23(30)31)16-25-15-17-7-3-1-4-8-17/h1-14,25H,15-16H2.

What are the key properties of 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione?

2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione has a molecular weight of 446.97 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(benzylamino)methyl]-6-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thione is sourced from PubChem (CID 10928427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).