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

C26H26N5O5S+ — CID 135630321

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

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135630321) has the molecular formula C26H26N5O5S+ and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 135630321
• Molecular Formula: C26H26N5O5S+
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(-c2[nH]nc(SCC(=O)N/N=C\c3cccc(OC)c3O)[n+]2-c2ccccc2)cc1OC
• InChI: InChI=1S/C26H25N5O5S/c1-34-20-13-12-17(14-22(20)36-3)25-29-30-26(31(25)19-9-5-4-6-10-19)37-16-23(32)28-27-15-18-8-7-11-21(35-2)24(18)33/h4-15H,16H2,1-3H3,(H2,27,28,32,33)/p+1
• InChIKey: LUXFGIVSKGMLRU-UHFFFAOYSA-O
• XLogP: 3.33
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135630321) is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1ccc(-c2[nH]nc(SCC(=O)N/N=C\c3cccc(OC)c3O)[n+]2-c2ccccc2)cc1OC.

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

The InChIKey is LUXFGIVSKGMLRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N5O5S/c1-34-20-13-12-17(14-22(20)36-3)25-29-30-26(31(25)19-9-5-4-6-10-19)37-16-23(32)28-27-15-18-8-7-11-21(35-2)24(18)33/h4-15H,16H2,1-3H3,(H2,27,28,32,33)/p+1.

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

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 520.59 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135630321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).