3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C23H28N4O2S — CID 110338990

About 3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110338990) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 110338990
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: 3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: CCCCc1n[nH]c(=S)n1/N=C\c1ccc(OCc2ccccc2C)c(OCC)c1
• InChI: InChI=1S/C23H28N4O2S/c1-4-6-11-22-25-26-23(30)27(22)24-15-18-12-13-20(21(14-18)28-5-2)29-16-19-10-8-7-9-17(19)3/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,26,30)/b24-15-
• InChIKey: ZCRSLAJCRBDWOF-IWIPYMOSSA-N
• XLogP: 5.45
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	5.45
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 3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110338990) is 3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1/N=C\c1ccc(OCc2ccccc2C)c(OCC)c1.

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

The InChIKey is ZCRSLAJCRBDWOF-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-6-11-22-25-26-23(30)27(22)24-15-18-12-13-20(21(14-18)28-5-2)29-16-19-10-8-7-9-17(19)3/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,26,30)/b24-15-.

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

3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 424.57 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110338990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).