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

C26H26N5O4S+ — CID 135954401

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

N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 135954401) has the molecular formula C26H26N5O4S+ and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 135954401
• Molecular Formula: C26H26N5O4S+
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.17
• IUPAC Name: N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: CCOc1cccc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)[n+]2-c2ccccc2)c1O
• InChI: InChI=1S/C26H25N5O4S/c1-3-35-22-11-7-8-19(24(22)33)16-27-28-23(32)17-36-26-30-29-25(18-12-14-21(34-2)15-13-18)31(26)20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3,(H2,27,28,32,33)/p+1
• InChIKey: MUBSRQYDTXRBQS-UHFFFAOYSA-O
• XLogP: 3.71
• TPSA: 112.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 135954401) is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is CCOc1cccc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)[n+]2-c2ccccc2)c1O.

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

The InChIKey is MUBSRQYDTXRBQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N5O4S/c1-3-35-22-11-7-8-19(24(22)33)16-27-28-23(32)17-36-26-30-29-25(18-12-14-21(34-2)15-13-18)31(26)20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3,(H2,27,28,32,33)/p+1.

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

N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 504.59 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135954401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).