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

C25H25IN6OS — CID 17337359

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

N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17337359) has the molecular formula C25H25IN6OS and a molecular weight of 584.49 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17337359
• Molecular Formula: C25H25IN6OS
• Molecular Weight: 584.49 g/mol
• Exact Mass: 584.09
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CN(C)c1ccc(NC(=O)CSc2nnc(CNc3ccc(I)cc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C25H25IN6OS/c1-31(2)21-14-12-20(13-15-21)28-24(33)17-34-25-30-29-23(32(25)22-6-4-3-5-7-22)16-27-19-10-8-18(26)9-11-19/h3-15,27H,16-17H2,1-2H3,(H,28,33)
• InChIKey: ZIWCWKCKXIQUAV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17337359) is N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C)c1ccc(NC(=O)CSc2nnc(CNc3ccc(I)cc3)n2-c2ccccc2)cc1.

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

The InChIKey is ZIWCWKCKXIQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN6OS/c1-31(2)21-14-12-20(13-15-21)28-24(33)17-34-25-30-29-23(32(25)22-6-4-3-5-7-22)16-27-19-10-8-18(26)9-11-19/h3-15,27H,16-17H2,1-2H3,(H,28,33).

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

N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 584.49 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17337359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).