4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

C17H13Cl3N4O2S — CID 10906359

About 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 10906359) has the molecular formula C17H13Cl3N4O2S and a molecular weight of 443.74 g/mol. Its IUPAC name is 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 10906359
• Molecular Formula: C17H13Cl3N4O2S
• Molecular Weight: 443.74 g/mol
• Exact Mass: 441.98
• IUPAC Name: 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
• SMILES: COc1ccc(/C=N/n2c(COc3c(Cl)cc(Cl)cc3Cl)n[nH]c2=S)cc1
• InChI: InChI=1S/C17H13Cl3N4O2S/c1-25-12-4-2-10(3-5-12)8-21-24-15(22-23-17(24)27)9-26-16-13(19)6-11(18)7-14(16)20/h2-8H,9H2,1H3,(H,23,27)/b21-8+
• InChIKey: ONJICFYHTZCOBS-ODCIPOBUSA-N
• XLogP: 5.37
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 10906359) is 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(COc3c(Cl)cc(Cl)cc3Cl)n[nH]c2=S)cc1.

What is the InChIKey of 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?

The InChIKey is ONJICFYHTZCOBS-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H13Cl3N4O2S/c1-25-12-4-2-10(3-5-12)8-21-24-15(22-23-17(24)27)9-26-16-13(19)6-11(18)7-14(16)20/h2-8H,9H2,1H3,(H,23,27)/b21-8+.

What are the key properties of 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?

4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 443.74 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10906359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).