2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol

C16H11Br2ClN4OS — CID 135667245

About 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol

2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol (PubChem CID 135667245) has the molecular formula C16H11Br2ClN4OS and a molecular weight of 502.62 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
• PubChem CID: 135667245
• Molecular Formula: C16H11Br2ClN4OS
• Molecular Weight: 502.62 g/mol
• Exact Mass: 499.87
• IUPAC Name: 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
• SMILES: Oc1c(Br)cc(Br)cc1/C=N/n1cnnc1SCc1ccccc1Cl
• InChI: InChI=1S/C16H11Br2ClN4OS/c17-12-5-11(15(24)13(18)6-12)7-21-23-9-20-22-16(23)25-8-10-3-1-2-4-14(10)19/h1-7,9,24H,8H2/b21-7+
• InChIKey: YPLZBXMEXNMNRH-QPSGOUHRSA-N
• XLogP: 5.34
• TPSA: 63.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol?

The IUPAC name of 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol (CID 135667245) is 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol.

What is the SMILES notation for 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol?

The canonical SMILES for 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol is Oc1c(Br)cc(Br)cc1/C=N/n1cnnc1SCc1ccccc1Cl.

What is the InChIKey of 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol?

The InChIKey is YPLZBXMEXNMNRH-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H11Br2ClN4OS/c17-12-5-11(15(24)13(18)6-12)7-21-23-9-20-22-16(23)25-8-10-3-1-2-4-14(10)19/h1-7,9,24H,8H2/b21-7+.

What are the key properties of 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol?

2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol has a molecular weight of 502.62 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol is sourced from PubChem (CID 135667245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).