N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H26N6O4S — CID 135810979

About N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135810979) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135810979
• Molecular Formula: C26H26N6O4S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(O)c(OCC)c3)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C26H26N6O4S/c1-3-35-21-10-8-20(9-11-21)32-25(19-6-5-13-27-16-19)30-31-26(32)37-17-24(34)29-28-15-18-7-12-22(33)23(14-18)36-4-2/h5-16,33H,3-4,17H2,1-2H3,(H,29,34)/b28-15+
• InChIKey: AQLNALPVJDAIBF-RWPZCVJISA-N
• XLogP: 4.07
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135810979) is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(O)c(OCC)c3)nnc2-c2cccnc2)cc1.

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

The InChIKey is AQLNALPVJDAIBF-RWPZCVJISA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-3-35-21-10-8-20(9-11-21)32-25(19-6-5-13-27-16-19)30-31-26(32)37-17-24(34)29-28-15-18-7-12-22(33)23(14-18)36-4-2/h5-16,33H,3-4,17H2,1-2H3,(H,29,34)/b28-15+.

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

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 518.60 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135810979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).