N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H19BrN6O2S — CID 136757812

About N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 136757812) has the molecular formula C23H19BrN6O2S and a molecular weight of 523.42 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 136757812
• Molecular Formula: C23H19BrN6O2S
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.05
• IUPAC Name: N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)N/N=C\c3cc(Br)ccc3O)nnc2-c2ccncc2)cc1
• InChI: InChI=1S/C23H19BrN6O2S/c1-15-2-5-19(6-3-15)30-22(16-8-10-25-11-9-16)28-29-23(30)33-14-21(32)27-26-13-17-12-18(24)4-7-20(17)31/h2-13,31H,14H2,1H3,(H,27,32)/b26-13-
• InChIKey: DTZMUHDTIJBAJA-ZMFRSBBQSA-N
• XLogP: 4.35
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 136757812) is N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)N/N=C\c3cc(Br)ccc3O)nnc2-c2ccncc2)cc1.

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

The InChIKey is DTZMUHDTIJBAJA-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H19BrN6O2S/c1-15-2-5-19(6-3-15)30-22(16-8-10-25-11-9-16)28-29-23(30)33-14-21(32)27-26-13-17-12-18(24)4-7-20(17)31/h2-13,31H,14H2,1H3,(H,27,32)/b26-13-.

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

N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 523.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 136757812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).