2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide

C24H26ClN5OS — CID 6862558

About 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide (PubChem CID 6862558) has the molecular formula C24H26ClN5OS and a molecular weight of 468.03 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
• PubChem CID: 6862558
• Molecular Formula: C24H26ClN5OS
• Molecular Weight: 468.03 g/mol
• Exact Mass: 467.15
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
• SMILES: Cc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C2CCCCC2)c1
• InChI: InChI=1S/C24H26ClN5OS/c1-17-6-5-7-18(14-17)15-26-27-22(31)16-32-24-29-28-23(19-10-12-20(25)13-11-19)30(24)21-8-3-2-4-9-21/h5-7,10-15,21H,2-4,8-9,16H2,1H3,(H,27,31)/b26-15+
• InChIKey: SWIOFPRFTQECTB-CVKSISIWSA-N
• XLogP: 5.65
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.03
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide (CID 6862558) is 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide is Cc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C2CCCCC2)c1.

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

The InChIKey is SWIOFPRFTQECTB-CVKSISIWSA-N. The full InChI is InChI=1S/C24H26ClN5OS/c1-17-6-5-7-18(14-17)15-26-27-22(31)16-32-24-29-28-23(19-10-12-20(25)13-11-19)30(24)21-8-3-2-4-9-21/h5-7,10-15,21H,2-4,8-9,16H2,1H3,(H,27,31)/b26-15+.

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

2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide has a molecular weight of 468.03 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6862558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).