4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline

C21H24BrN5S — CID 6892246

About 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline

4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline (PubChem CID 6892246) has the molecular formula C21H24BrN5S and a molecular weight of 458.43 g/mol. Its IUPAC name is 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline
• PubChem CID: 6892246
• Molecular Formula: C21H24BrN5S
• Molecular Weight: 458.43 g/mol
• Exact Mass: 457.09
• IUPAC Name: 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline
• SMILES: CCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccc(N(C)C)cc1
• InChI: InChI=1S/C21H24BrN5S/c1-4-5-20-24-25-21(28-15-17-6-10-18(22)11-7-17)27(20)23-14-16-8-12-19(13-9-16)26(2)3/h6-14H,4-5,15H2,1-3H3/b23-14+
• InChIKey: YGHJXFRQZQPRPX-OEAKJJBVSA-N
• XLogP: 5.23
• TPSA: 46.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline (CID 6892246) is 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline is CCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccc(N(C)C)cc1.

What is the InChIKey of 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline?

The InChIKey is YGHJXFRQZQPRPX-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H24BrN5S/c1-4-5-20-24-25-21(28-15-17-6-10-18(22)11-7-17)27(20)23-14-16-8-12-19(13-9-16)26(2)3/h6-14H,4-5,15H2,1-3H3/b23-14+.

What are the key properties of 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline?

4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline has a molecular weight of 458.43 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline is sourced from PubChem (CID 6892246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).