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

C18H19BrN4S2 — CID 6892343

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

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine (PubChem CID 6892343) has the molecular formula C18H19BrN4S2 and a molecular weight of 435.42 g/mol. Its IUPAC name is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine.

Molecular Properties

• Compound Name: (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine
• PubChem CID: 6892343
• Molecular Formula: C18H19BrN4S2
• Molecular Weight: 435.42 g/mol
• Exact Mass: 434.02
• IUPAC Name: (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine
• SMILES: CCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1sccc1C
• InChI: InChI=1S/C18H19BrN4S2/c1-3-4-17-21-22-18(25-12-14-5-7-15(19)8-6-14)23(17)20-11-16-13(2)9-10-24-16/h5-11H,3-4,12H2,1-2H3/b20-11+
• InChIKey: LTPJRTAYAHISSC-RGVLZGJSSA-N
• XLogP: 5.54
• TPSA: 43.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.42
LogP ≤ 5	5.54
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 (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine?

The IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine (CID 6892343) is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine.

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

The canonical SMILES for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine is CCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1sccc1C.

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

The InChIKey is LTPJRTAYAHISSC-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H19BrN4S2/c1-3-4-17-21-22-18(25-12-14-5-7-15(19)8-6-14)23(17)20-11-16-13(2)9-10-24-16/h5-11H,3-4,12H2,1-2H3/b20-11+.

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

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine has a molecular weight of 435.42 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(3-methylthiophen-2-yl)methanimine is sourced from PubChem (CID 6892343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).