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

C24H21ClIN5OS — CID 17337361

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

N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17337361) has the molecular formula C24H21ClIN5OS and a molecular weight of 589.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17337361
• Molecular Formula: C24H21ClIN5OS
• Molecular Weight: 589.89 g/mol
• Exact Mass: 589.02
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1
• InChI: InChI=1S/C24H21ClIN5OS/c1-16-20(25)8-5-9-21(16)28-23(32)15-33-24-30-29-22(31(24)19-6-3-2-4-7-19)14-27-18-12-10-17(26)11-13-18/h2-13,27H,14-15H2,1H3,(H,28,32)
• InChIKey: IYRQLVDWKPSSGJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.89
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17337361) is N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1.

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

The InChIKey is IYRQLVDWKPSSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClIN5OS/c1-16-20(25)8-5-9-21(16)28-23(32)15-33-24-30-29-22(31(24)19-6-3-2-4-7-19)14-27-18-12-10-17(26)11-13-18/h2-13,27H,14-15H2,1H3,(H,28,32).

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

N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 589.89 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17337361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).