2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide

C23H19ClN6OS — CID 1414553

About 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide (PubChem CID 1414553) has the molecular formula C23H19ClN6OS and a molecular weight of 462.97 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
• PubChem CID: 1414553
• Molecular Formula: C23H19ClN6OS
• Molecular Weight: 462.97 g/mol
• Exact Mass: 462.10
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
• SMILES: Cc1ccc(-c2nnc(SCC(=O)NN=Cc3ccccn3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C23H19ClN6OS/c1-16-5-7-17(8-6-16)22-28-29-23(30(22)20-11-9-18(24)10-12-20)32-15-21(31)27-26-14-19-4-2-3-13-25-19/h2-14H,15H2,1H3,(H,27,31)
• InChIKey: GYHPRTYXMNNOBV-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 85.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.97
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide (CID 1414553) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide is Cc1ccc(-c2nnc(SCC(=O)NN=Cc3ccccn3)n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide?

The InChIKey is GYHPRTYXMNNOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6OS/c1-16-5-7-17(8-6-16)22-28-29-23(30(22)20-11-9-18(24)10-12-20)32-15-21(31)27-26-14-19-4-2-3-13-25-19/h2-14H,15H2,1H3,(H,27,31).

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide?

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide has a molecular weight of 462.97 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide is sourced from PubChem (CID 1414553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).