2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide

C23H28N5O5S+ — CID 5036799

About 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 5036799) has the molecular formula C23H28N5O5S+ and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 5036799
• Molecular Formula: C23H28N5O5S+
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.18
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1cccc(C=NNC(=O)CSc2n[nH]c(-c3ccc(OC)c(OC)c3)[n+]2CC)c1O
• InChI: InChI=1S/C23H27N5O5S/c1-5-28-22(15-10-11-17(31-3)19(12-15)32-4)26-27-23(28)34-14-20(29)25-24-13-16-8-7-9-18(21(16)30)33-6-2/h7-13H,5-6,14H2,1-4H3,(H2,24,25,29,30)/p+1
• InChIKey: QWOOTVDMWSLPLB-UHFFFAOYSA-O
• XLogP: 2.75
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	2.75
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-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (CID 5036799) is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is CCOc1cccc(C=NNC(=O)CSc2n[nH]c(-c3ccc(OC)c(OC)c3)[n+]2CC)c1O.

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

The InChIKey is QWOOTVDMWSLPLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5O5S/c1-5-28-22(15-10-11-17(31-3)19(12-15)32-4)26-27-23(28)34-14-20(29)25-24-13-16-8-7-9-18(21(16)30)33-6-2/h7-13H,5-6,14H2,1-4H3,(H2,24,25,29,30)/p+1.

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

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 486.57 g/mol, XLogP of 2.75, 11 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-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5036799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).