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

C26H23BrClN5O3S — CID 3971642

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

N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3971642) has the molecular formula C26H23BrClN5O3S and a molecular weight of 600.93 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3971642
• Molecular Formula: C26H23BrClN5O3S
• Molecular Weight: 600.93 g/mol
• Exact Mass: 599.04
• IUPAC Name: N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(OC)c(Br)c3)nnc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H23BrClN5O3S/c1-3-36-21-11-9-20(10-12-21)33-25(18-5-7-19(28)8-6-18)31-32-26(33)37-16-24(34)30-29-15-17-4-13-23(35-2)22(27)14-17/h4-15H,3,16H2,1-2H3,(H,30,34)
• InChIKey: PQLSGEMZJZIRFH-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	6.00
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-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3971642) is N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(OC)c(Br)c3)nnc2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is PQLSGEMZJZIRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN5O3S/c1-3-36-21-11-9-20(10-12-21)33-25(18-5-7-19(28)8-6-18)31-32-26(33)37-16-24(34)30-29-15-17-4-13-23(35-2)22(27)14-17/h4-15H,3,16H2,1-2H3,(H,30,34).

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

N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 600.93 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3971642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).