(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine

C22H25BrN4S — CID 6892261

About (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine (PubChem CID 6892261) has the molecular formula C22H25BrN4S and a molecular weight of 457.44 g/mol. Its IUPAC name is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine.

Molecular Properties

• Compound Name: (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
• PubChem CID: 6892261
• Molecular Formula: C22H25BrN4S
• Molecular Weight: 457.44 g/mol
• Exact Mass: 456.10
• IUPAC Name: (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
• SMILES: CCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccc(C(C)C)cc1
• InChI: InChI=1S/C22H25BrN4S/c1-4-5-21-25-26-22(28-15-18-8-12-20(23)13-9-18)27(21)24-14-17-6-10-19(11-7-17)16(2)3/h6-14,16H,4-5,15H2,1-3H3/b24-14+
• InChIKey: DMPKDPRKKUFHCT-ZVHZXABRSA-N
• XLogP: 6.29
• TPSA: 43.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine (CID 6892261) is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine.

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

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

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

The InChIKey is DMPKDPRKKUFHCT-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H25BrN4S/c1-4-5-21-25-26-22(28-15-18-8-12-20(23)13-9-18)27(21)24-14-17-6-10-19(11-7-17)16(2)3/h6-14,16H,4-5,15H2,1-3H3/b24-14+.

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

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine has a molecular weight of 457.44 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine is sourced from PubChem (CID 6892261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).