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

C25H23IN6O2S — CID 1221965

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

N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1221965) has the molecular formula C25H23IN6O2S and a molecular weight of 598.47 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1221965
• Molecular Formula: C25H23IN6O2S
• Molecular Weight: 598.47 g/mol
• Exact Mass: 598.06
• IUPAC Name: N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(=O)Nc1cccc(NC(=O)CSc2nnc(CNc3ccc(I)cc3)n2-c2ccccc2)c1
• InChI: InChI=1S/C25H23IN6O2S/c1-17(33)28-20-6-5-7-21(14-20)29-24(34)16-35-25-31-30-23(32(25)22-8-3-2-4-9-22)15-27-19-12-10-18(26)11-13-19/h2-14,27H,15-16H2,1H3,(H,28,33)(H,29,34)
• InChIKey: VYFWITUVECGUTO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.47
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1221965) is N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nnc(CNc3ccc(I)cc3)n2-c2ccccc2)c1.

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

The InChIKey is VYFWITUVECGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23IN6O2S/c1-17(33)28-20-6-5-7-21(14-20)29-24(34)16-35-25-31-30-23(32(25)22-8-3-2-4-9-22)15-27-19-12-10-18(26)11-13-19/h2-14,27H,15-16H2,1H3,(H,28,33)(H,29,34).

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

N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 598.47 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamidophenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1221965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).