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

C27H25IN6O2S — CID 17337419

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

2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 17337419) has the molecular formula C27H25IN6O2S and a molecular weight of 624.51 g/mol. Its IUPAC name is 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• PubChem CID: 17337419
• Molecular Formula: C27H25IN6O2S
• Molecular Weight: 624.51 g/mol
• Exact Mass: 624.08
• IUPAC Name: 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• SMILES: O=C(CSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)Nc1cccc(N2CCCC2=O)c1
• InChI: InChI=1S/C27H25IN6O2S/c28-19-11-13-20(14-12-19)29-17-24-31-32-27(34(24)22-7-2-1-3-8-22)37-18-25(35)30-21-6-4-9-23(16-21)33-15-5-10-26(33)36/h1-4,6-9,11-14,16,29H,5,10,15,17-18H2,(H,30,35)
• InChIKey: LMEUQRJSRPLDOE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.51
LogP ≤ 5	5.34
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 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The IUPAC name of 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 17337419) is 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is O=C(CSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)Nc1cccc(N2CCCC2=O)c1.

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

The InChIKey is LMEUQRJSRPLDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25IN6O2S/c28-19-11-13-20(14-12-19)29-17-24-31-32-27(34(24)22-7-2-1-3-8-22)37-18-25(35)30-21-6-4-9-23(16-21)33-15-5-10-26(33)36/h1-4,6-9,11-14,16,29H,5,10,15,17-18H2,(H,30,35).

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

2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 624.51 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 17337419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).