4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C22H25N5O4S — CID 110520312

About 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 110520312) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 110520312
• Molecular Formula: C22H25N5O4S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.16
• IUPAC Name: 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: CCCCCCOc1c(OC)cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H25N5O4S/c1-3-4-5-9-12-31-20-18(27(28)29)13-16(14-19(20)30-2)15-23-26-21(24-25-22(26)32)17-10-7-6-8-11-17/h6-8,10-11,13-15H,3-5,9,12H2,1-2H3,(H,25,32)/b23-15-
• InChIKey: AJCDVWGRKNVPBB-HAHDFKILSA-N
• XLogP: 5.37
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 110520312) is 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CCCCCCOc1c(OC)cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1[N+](=O)[O-].

What is the InChIKey of 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The InChIKey is AJCDVWGRKNVPBB-HAHDFKILSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-3-4-5-9-12-31-20-18(27(28)29)13-16(14-19(20)30-2)15-23-26-21(24-25-22(26)32)17-10-7-6-8-11-17/h6-8,10-11,13-15H,3-5,9,12H2,1-2H3,(H,25,32)/b23-15-.

What are the key properties of 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 455.54 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).