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

C19H18Br2N4S — CID 6892256

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

(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 6892256) has the molecular formula C19H18Br2N4S and a molecular weight of 494.26 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 6892256
• Molecular Formula: C19H18Br2N4S
• Molecular Weight: 494.26 g/mol
• Exact Mass: 491.96
• IUPAC Name: (E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
• SMILES: CCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1cccc(Br)c1
• InChI: InChI=1S/C19H18Br2N4S/c1-2-4-18-23-24-19(26-13-14-7-9-16(20)10-8-14)25(18)22-12-15-5-3-6-17(21)11-15/h3,5-12H,2,4,13H2,1H3/b22-12+
• InChIKey: KUUIFHIVHJYEKO-WSDLNYQXSA-N
• XLogP: 5.93
• TPSA: 43.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.26
LogP ≤ 5	5.93
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)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine (CID 6892256) is (E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine.

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

The canonical SMILES for (E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine is CCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1cccc(Br)c1.

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

The InChIKey is KUUIFHIVHJYEKO-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H18Br2N4S/c1-2-4-18-23-24-19(26-13-14-7-9-16(20)10-8-14)25(18)22-12-15-5-3-6-17(21)11-15/h3,5-12H,2,4,13H2,1H3/b22-12+.

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

(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 494.26 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6892256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).