[(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C20H23IN5OS+ — CID 2517981

About [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 2517981) has the molecular formula C20H23IN5OS+ and a molecular weight of 508.41 g/mol. Its IUPAC name is [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
• PubChem CID: 2517981
• Molecular Formula: C20H23IN5OS+
• Molecular Weight: 508.41 g/mol
• Exact Mass: 508.07
• IUPAC Name: [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
• SMILES: C[C@H](c1nnc(SCC(=O)Nc2cccc(I)c2)n1-c1ccccc1)[NH+](C)C
• InChI: InChI=1S/C20H22IN5OS/c1-14(25(2)3)19-23-24-20(26(19)17-10-5-4-6-11-17)28-13-18(27)22-16-9-7-8-15(21)12-16/h4-12,14H,13H2,1-3H3,(H,22,27)/p+1/t14-/m1/s1
• InChIKey: SCRQPEZZERCBEZ-CQSZACIVSA-O
• XLogP: 2.81
• TPSA: 64.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?

The IUPAC name of [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 2517981) is [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

What is the SMILES notation for [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?

The canonical SMILES for [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is C[C@H](c1nnc(SCC(=O)Nc2cccc(I)c2)n1-c1ccccc1)[NH+](C)C.

What is the InChIKey of [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?

The InChIKey is SCRQPEZZERCBEZ-CQSZACIVSA-O. The full InChI is InChI=1S/C20H22IN5OS/c1-14(25(2)3)19-23-24-20(26(19)17-10-5-4-6-11-17)28-13-18(27)22-16-9-7-8-15(21)12-16/h4-12,14H,13H2,1-3H3,(H,22,27)/p+1/t14-/m1/s1.

What are the key properties of [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?

[(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 508.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 2517981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).