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

C25H21BrClN5O3S — CID 6893694

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6893694) has the molecular formula C25H21BrClN5O3S and a molecular weight of 586.90 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6893694
• Molecular Formula: C25H21BrClN5O3S
• Molecular Weight: 586.90 g/mol
• Exact Mass: 585.02
• IUPAC Name: N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OC)c(Br)c3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H21BrClN5O3S/c1-34-20-10-4-17(5-11-20)24-30-31-25(32(24)19-8-6-18(27)7-9-19)36-15-23(33)29-28-14-16-3-12-22(35-2)21(26)13-16/h3-14H,15H2,1-2H3,(H,29,33)/b28-14+
• InChIKey: OWTQUWREMXQXCE-CCVNUDIWSA-N
• XLogP: 5.61
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.90
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6893694) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(OC)c(Br)c3)n2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is OWTQUWREMXQXCE-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H21BrClN5O3S/c1-34-20-10-4-17(5-11-20)24-30-31-25(32(24)19-8-6-18(27)7-9-19)36-15-23(33)29-28-14-16-3-12-22(35-2)21(26)13-16/h3-14H,15H2,1-2H3,(H,29,33)/b28-14+.

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 586.90 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6893694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).