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

C22H17Cl2N5OS — CID 4801523

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

2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 4801523) has the molecular formula C22H17Cl2N5OS and a molecular weight of 470.39 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
• PubChem CID: 4801523
• Molecular Formula: C22H17Cl2N5OS
• Molecular Weight: 470.39 g/mol
• Exact Mass: 469.05
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
• SMILES: Cc1cccc(-n2c(SCC(=O)Nc3cccnc3Cl)nnc2-c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C22H17Cl2N5OS/c1-14-4-2-5-17(12-14)29-21(15-7-9-16(23)10-8-15)27-28-22(29)31-13-19(30)26-18-6-3-11-25-20(18)24/h2-12H,13H2,1H3,(H,26,30)
• InChIKey: UBQPIFVQOBKYDD-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.39
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (CID 4801523) is 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is Cc1cccc(-n2c(SCC(=O)Nc3cccnc3Cl)nnc2-c2ccc(Cl)cc2)c1.

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

The InChIKey is UBQPIFVQOBKYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5OS/c1-14-4-2-5-17(12-14)29-21(15-7-9-16(23)10-8-15)27-28-22(29)31-13-19(30)26-18-6-3-11-25-20(18)24/h2-12H,13H2,1H3,(H,26,30).

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

2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 470.39 g/mol, XLogP of 5.68, 6 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-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 4801523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).