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

C25H24IN5O2S — CID 17337399

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

3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 17337399) has the molecular formula C25H24IN5O2S and a molecular weight of 585.47 g/mol. Its IUPAC name is 3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
• PubChem CID: 17337399
• Molecular Formula: C25H24IN5O2S
• Molecular Weight: 585.47 g/mol
• Exact Mass: 585.07
• IUPAC Name: 3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)CCSc2nnc(CNc3ccc(I)cc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C25H24IN5O2S/c1-33-22-13-11-20(12-14-22)28-24(32)15-16-34-25-30-29-23(31(25)21-5-3-2-4-6-21)17-27-19-9-7-18(26)8-10-19/h2-14,27H,15-17H2,1H3,(H,28,32)
• InChIKey: LOPJAVCUUPAKBF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
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 3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?

The IUPAC name of 3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 17337399) is 3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCSc2nnc(CNc3ccc(I)cc3)n2-c2ccccc2)cc1.

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

The InChIKey is LOPJAVCUUPAKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN5O2S/c1-33-22-13-11-20(12-14-22)28-24(32)15-16-34-25-30-29-23(31(25)21-5-3-2-4-6-21)17-27-19-9-7-18(26)8-10-19/h2-14,27H,15-17H2,1H3,(H,28,32).

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

3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 585.47 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 17337399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).