2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide

C26H24BrN5O2S — CID 6887297

About 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6887297) has the molecular formula C26H24BrN5O2S and a molecular weight of 550.48 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6887297
• Molecular Formula: C26H24BrN5O2S
• Molecular Weight: 550.48 g/mol
• Exact Mass: 549.08
• IUPAC Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1Br
• InChI: InChI=1S/C26H24BrN5O2S/c1-17-4-9-20(10-5-17)25-30-31-26(32(25)21-11-6-18(2)7-12-21)35-16-24(33)29-28-15-19-8-13-23(34-3)22(27)14-19/h4-15H,16H2,1-3H3,(H,29,33)/b28-15+
• InChIKey: UKSLBPSRNPSWLM-RWPZCVJISA-N
• XLogP: 5.56
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide (CID 6887297) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1Br.

What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is UKSLBPSRNPSWLM-RWPZCVJISA-N. The full InChI is InChI=1S/C26H24BrN5O2S/c1-17-4-9-20(10-5-17)25-30-31-26(32(25)21-11-6-18(2)7-12-21)35-16-24(33)29-28-15-19-8-13-23(34-3)22(27)14-19/h4-15H,16H2,1-3H3,(H,29,33)/b28-15+.

What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide?

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 550.48 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6887297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).