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

C22H18ClN5OS — CID 4009100

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

N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4009100) has the molecular formula C22H18ClN5OS and a molecular weight of 435.94 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4009100
• Molecular Formula: C22H18ClN5OS
• Molecular Weight: 435.94 g/mol
• Exact Mass: 435.09
• IUPAC Name: N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C22H18ClN5OS/c1-15-9-11-17(12-10-15)28-21(16-6-3-2-4-7-16)26-27-22(28)30-14-19(29)25-18-8-5-13-24-20(18)23/h2-13H,14H2,1H3,(H,25,29)
• InChIKey: OESPYZPDJPCSDY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.94
LogP ≤ 5	5.02
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 N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4009100) is N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nnc2-c2ccccc2)cc1.

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

The InChIKey is OESPYZPDJPCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5OS/c1-15-9-11-17(12-10-15)28-21(16-6-3-2-4-7-16)26-27-22(28)30-14-19(29)25-18-8-5-13-24-20(18)23/h2-13H,14H2,1H3,(H,25,29).

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

N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 435.94 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4009100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).