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

C27H26BrN5OS — CID 6887823

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

N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6887823) has the molecular formula C27H26BrN5OS and a molecular weight of 548.51 g/mol. Its IUPAC name is N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6887823
• Molecular Formula: C27H26BrN5OS
• Molecular Weight: 548.51 g/mol
• Exact Mass: 547.10
• IUPAC Name: N-[(E)-(2-bromophenyl)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/c3ccccc3Br)n2-c2ccccc2)cc1
• InChI: InChI=1S/C27H26BrN5OS/c1-27(2,3)21-15-13-19(14-16-21)25-31-32-26(33(25)22-10-5-4-6-11-22)35-18-24(34)30-29-17-20-9-7-8-12-23(20)28/h4-17H,18H2,1-3H3,(H,30,34)/b29-17+
• InChIKey: JUPICUATAFWBLA-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 N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6887823) is N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(2-bromophenyl)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/c3ccccc3Br)n2-c2ccccc2)cc1.

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

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

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

N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]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 N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6887823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).