2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

C19H18I2N5O2S+ — CID 3939949

About 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 3939949) has the molecular formula C19H18I2N5O2S+ and a molecular weight of 634.26 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• PubChem CID: 3939949
• Molecular Formula: C19H18I2N5O2S+
• Molecular Weight: 634.26 g/mol
• Exact Mass: 633.93
• IUPAC Name: 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• SMILES: CC[n+]1c(SCC(=O)NN=Cc2cc(I)cc(I)c2O)n[nH]c1-c1ccccc1
• InChI: InChI=1S/C19H17I2N5O2S/c1-2-26-18(12-6-4-3-5-7-12)24-25-19(26)29-11-16(27)23-22-10-13-8-14(20)9-15(21)17(13)28/h3-10H,2,11H2,1H3,(H2,22,23,27,28)/p+1
• InChIKey: YKZNELGYIDMWNJ-UHFFFAOYSA-O
• XLogP: 3.54
• TPSA: 94.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.26
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 3939949) is 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is CC[n+]1c(SCC(=O)NN=Cc2cc(I)cc(I)c2O)n[nH]c1-c1ccccc1.

What is the InChIKey of 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The InChIKey is YKZNELGYIDMWNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17I2N5O2S/c1-2-26-18(12-6-4-3-5-7-12)24-25-19(26)29-11-16(27)23-22-10-13-8-14(20)9-15(21)17(13)28/h3-10H,2,11H2,1H3,(H2,22,23,27,28)/p+1.

What are the key properties of 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 634.26 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethyl-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3939949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).