3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

C23H19Cl3N6OS — CID 17076815

About 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (PubChem CID 17076815) has the molecular formula C23H19Cl3N6OS and a molecular weight of 533.87 g/mol. Its IUPAC name is 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.

Molecular Properties

• Compound Name: 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
• PubChem CID: 17076815
• Molecular Formula: C23H19Cl3N6OS
• Molecular Weight: 533.87 g/mol
• Exact Mass: 532.04
• IUPAC Name: 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
• SMILES: Nn1c(N/N=C/c2ccccc2OCc2ccccc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H19Cl3N6OS/c24-18-7-3-1-6-17(18)13-33-21-8-4-2-5-16(21)12-28-29-22-30-31-23(32(22)27)34-14-15-9-10-19(25)20(26)11-15/h1-12H,13-14,27H2,(H,29,30)/b28-12+
• InChIKey: KEBGPAQQEYFNPQ-KVSWJAHQSA-N
• XLogP: 6.27
• TPSA: 90.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.87
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?

The IUPAC name of 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (CID 17076815) is 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.

What is the SMILES notation for 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?

The canonical SMILES for 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is Nn1c(N/N=C/c2ccccc2OCc2ccccc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?

The InChIKey is KEBGPAQQEYFNPQ-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H19Cl3N6OS/c24-18-7-3-1-6-17(18)13-33-21-8-4-2-5-16(21)12-28-29-22-30-31-23(32(22)27)34-14-15-9-10-19(25)20(26)11-15/h1-12H,13-14,27H2,(H,29,30)/b28-12+.

What are the key properties of 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?

3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine has a molecular weight of 533.87 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17076815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).