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

C27H26BrN5OS — CID 6885059

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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide (PubChem CID 6885059) has the molecular formula C27H26BrN5OS and a molecular weight of 548.51 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
• PubChem CID: 6885059
• Molecular Formula: C27H26BrN5OS
• Molecular Weight: 548.51 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
• SMILES: CC(C)(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C27H26BrN5OS/c1-27(2,3)21-13-9-19(10-14-21)17-29-30-24(34)18-35-26-32-31-25(20-11-15-22(28)16-12-20)33(26)23-7-5-4-6-8-23/h4-17H,18H2,1-3H3,(H,30,34)/b29-17+
• InChIKey: KYBPMLQKVMJEEU-STBIYBPSSA-N
• XLogP: 6.24
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide (CID 6885059) is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide is CC(C)(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1.

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

The InChIKey is KYBPMLQKVMJEEU-STBIYBPSSA-N. The full InChI is InChI=1S/C27H26BrN5OS/c1-27(2,3)21-13-9-19(10-14-21)17-29-30-24(34)18-35-26-32-31-25(20-11-15-22(28)16-12-20)33(26)23-7-5-4-6-8-23/h4-17H,18H2,1-3H3,(H,30,34)/b29-17+.

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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide has a molecular weight of 548.51 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6885059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).