(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

C26H25BrN4O2S — CID 6892060

About (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (PubChem CID 6892060) has the molecular formula C26H25BrN4O2S and a molecular weight of 537.48 g/mol. Its IUPAC name is (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 6892060
• Molecular Formula: C26H25BrN4O2S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 536.09
• IUPAC Name: (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
• SMILES: CCOc1cc(/C=N/n2cnnc2SCc2ccc(C)cc2)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C26H25BrN4O2S/c1-3-32-25-14-22(10-13-24(25)33-16-20-8-11-23(27)12-9-20)15-29-31-18-28-30-26(31)34-17-21-6-4-19(2)5-7-21/h4-15,18H,3,16-17H2,1-2H3/b29-15+
• InChIKey: OKTLLSXDPMVNFN-WKULSOCRSA-N
• XLogP: 6.50
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (CID 6892060) is (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

What is the SMILES notation for (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?

The canonical SMILES for (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is CCOc1cc(/C=N/n2cnnc2SCc2ccc(C)cc2)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?

The InChIKey is OKTLLSXDPMVNFN-WKULSOCRSA-N. The full InChI is InChI=1S/C26H25BrN4O2S/c1-3-32-25-14-22(10-13-24(25)33-16-20-8-11-23(27)12-9-20)15-29-31-18-28-30-26(31)34-17-21-6-4-19(2)5-7-21/h4-15,18H,3,16-17H2,1-2H3/b29-15+.

What are the key properties of (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?

(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 537.48 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6892060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).