N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

C20H20BrClN5O3S+ — CID 4265466

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 4265466) has the molecular formula C20H20BrClN5O3S+ and a molecular weight of 525.84 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 4265466
• Molecular Formula: C20H20BrClN5O3S+
• Molecular Weight: 525.84 g/mol
• Exact Mass: 524.02
• IUPAC Name: N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: CC[n+]1c(SCC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)n[nH]c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C20H19BrClN5O3S/c1-3-27-19(13-4-6-14(22)7-5-13)25-26-20(27)31-11-17(28)24-23-10-12-8-15(21)18(29)16(9-12)30-2/h4-10H,3,11H2,1-2H3,(H2,23,24,28,29)/p+1
• InChIKey: HKFTUVUUFDTYGZ-UHFFFAOYSA-O
• XLogP: 3.76
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.84
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 4265466) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is CC[n+]1c(SCC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)n[nH]c1-c1ccc(Cl)cc1.

What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The InChIKey is HKFTUVUUFDTYGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19BrClN5O3S/c1-3-27-19(13-4-6-14(22)7-5-13)25-26-20(27)31-11-17(28)24-23-10-12-8-15(21)18(29)16(9-12)30-2/h4-10H,3,11H2,1-2H3,(H2,23,24,28,29)/p+1.

What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 525.84 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4265466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).