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

C24H22N4O2S — CID 110520379

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

4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 110520379) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 110520379
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: COc1cccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)c1OCc1cccc(C)c1
• InChI: InChI=1S/C24H22N4O2S/c1-17-8-6-9-18(14-17)16-30-22-20(12-7-13-21(22)29-2)15-25-28-23(26-27-24(28)31)19-10-4-3-5-11-19/h3-15H,16H2,1-2H3,(H,27,31)/b25-15-
• InChIKey: HUHUCVQAJUTLAT-MYYYXRDXSA-N
• XLogP: 5.39
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.39
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-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 110520379) is 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1cccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)c1OCc1cccc(C)c1.

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

The InChIKey is HUHUCVQAJUTLAT-MYYYXRDXSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-17-8-6-9-18(14-17)16-30-22-20(12-7-13-21(22)29-2)15-25-28-23(26-27-24(28)31)19-10-4-3-5-11-19/h3-15H,16H2,1-2H3,(H,27,31)/b25-15-.

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

4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 430.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).