N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H26BrN5O2S — CID 135614211

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135614211) has the molecular formula C27H26BrN5O2S and a molecular weight of 564.51 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135614211
• Molecular Formula: C27H26BrN5O2S
• Molecular Weight: 564.51 g/mol
• Exact Mass: 563.10
• IUPAC Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3O)n2-c2ccccc2)cc1
• InChI: InChI=1S/C27H26BrN5O2S/c1-27(2,3)20-11-9-18(10-12-20)25-31-32-26(33(25)22-7-5-4-6-8-22)36-17-24(35)30-29-16-19-15-21(28)13-14-23(19)34/h4-16,34H,17H2,1-3H3,(H,30,35)/b29-16+
• InChIKey: NQLAXLPUYRLLDR-MUFRIFMGSA-N
• XLogP: 5.94
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135614211) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(Br)ccc3O)n2-c2ccccc2)cc1.

What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is NQLAXLPUYRLLDR-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H26BrN5O2S/c1-27(2,3)20-11-9-18(10-12-20)25-31-32-26(33(25)22-7-5-4-6-8-22)36-17-24(35)30-29-16-19-15-21(28)13-14-23(19)34/h4-16,34H,17H2,1-3H3,(H,30,35)/b29-16+.

What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 564.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135614211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).