N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H19Br2N5O2S — CID 6134478

About N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6134478) has the molecular formula C24H19Br2N5O2S and a molecular weight of 601.32 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6134478
• Molecular Formula: C24H19Br2N5O2S
• Molecular Weight: 601.32 g/mol
• Exact Mass: 598.96
• IUPAC Name: N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(Br)cc1/C=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C24H19Br2N5O2S/c1-33-21-12-9-19(26)13-17(21)14-27-28-22(32)15-34-24-30-29-23(16-5-3-2-4-6-16)31(24)20-10-7-18(25)8-11-20/h2-14H,15H2,1H3,(H,28,32)/b27-14-
• InChIKey: DIZMHDNSHCGJDG-VYYCAZPPSA-N
• XLogP: 5.71
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.32
LogP ≤ 5	5.71
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 N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6134478) is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Br)cc1/C=N\NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1.

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

The InChIKey is DIZMHDNSHCGJDG-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H19Br2N5O2S/c1-33-21-12-9-19(26)13-17(21)14-27-28-22(32)15-34-24-30-29-23(16-5-3-2-4-6-16)31(24)20-10-7-18(25)8-11-20/h2-14H,15H2,1H3,(H,28,32)/b27-14-.

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

N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 601.32 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6134478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).