N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H24IN5O3S2 — CID 23884171

About N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23884171) has the molecular formula C26H24IN5O3S2 and a molecular weight of 645.55 g/mol. Its IUPAC name is N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 23884171
• Molecular Formula: C26H24IN5O3S2
• Molecular Weight: 645.55 g/mol
• Exact Mass: 645.04
• IUPAC Name: N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)Nc1cccc(I)c1
• InChI: InChI=1S/C26H24IN5O3S2/c27-20-9-7-10-21(17-20)28-24(33)18-36-26-30-29-25(32(26)22-11-2-1-3-12-22)19-8-6-13-23(16-19)37(34,35)31-14-4-5-15-31/h1-3,6-13,16-17H,4-5,14-15,18H2,(H,28,33)
• InChIKey: XIFUBATUABQMOL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
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-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23884171) is N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)Nc1cccc(I)c1.

What is the InChIKey of N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is XIFUBATUABQMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN5O3S2/c27-20-9-7-10-21(17-20)28-24(33)18-36-26-30-29-25(32(26)22-11-2-1-3-12-22)19-8-6-13-23(16-19)37(34,35)31-14-4-5-15-31/h1-3,6-13,16-17H,4-5,14-15,18H2,(H,28,33).

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

N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 645.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23884171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).