2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite

C25H25IN4O3S2 — CID 142359174

About 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite

2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite (PubChem CID 142359174) has the molecular formula C25H25IN4O3S2 and a molecular weight of 620.54 g/mol. Its IUPAC name is 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite.

Molecular Properties

• Compound Name: 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite
• PubChem CID: 142359174
• Molecular Formula: C25H25IN4O3S2
• Molecular Weight: 620.54 g/mol
• Exact Mass: 620.04
• IUPAC Name: 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite
• SMILES: COc1cccc(C=O)c1-n1c(-c2ccco2)nnc1N(CCSI)SCCc1ccc(C)cc1
• InChI: InChI=1S/C25H25IN4O3S2/c1-18-8-10-19(11-9-18)12-15-35-29(13-16-34-26)25-28-27-24(22-7-4-14-33-22)30(25)23-20(17-31)5-3-6-21(23)32-2/h3-11,14,17H,12-13,15-16H2,1-2H3
• InChIKey: OPSOZMGZKQYVMQ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 73.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.54
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite?

The IUPAC name of 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite (CID 142359174) is 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite.

What is the SMILES notation for 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite?

The canonical SMILES for 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite is COc1cccc(C=O)c1-n1c(-c2ccco2)nnc1N(CCSI)SCCc1ccc(C)cc1.

What is the InChIKey of 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite?

The InChIKey is OPSOZMGZKQYVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN4O3S2/c1-18-8-10-19(11-9-18)12-15-35-29(13-16-34-26)25-28-27-24(22-7-4-14-33-22)30(25)23-20(17-31)5-3-6-21(23)32-2/h3-11,14,17H,12-13,15-16H2,1-2H3.

What are the key properties of 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite?

2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite has a molecular weight of 620.54 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-formyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-[2-(4-methylphenyl)ethylsulfanyl]amino]ethyl thiohypoiodite is sourced from PubChem (CID 142359174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).