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

C26H26N4O2S — CID 110520064

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

4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110520064) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 110520064
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
• SMILES: COc1cccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)c1OCc1cccc(C)c1
• InChI: InChI=1S/C26H26N4O2S/c1-19-8-6-11-21(16-19)18-32-25-22(12-7-13-23(25)31-2)17-27-30-24(28-29-26(30)33)15-14-20-9-4-3-5-10-20/h3-13,16-17H,14-15,18H2,1-2H3,(H,29,33)/b27-17-
• InChIKey: KZZKDCDDDQGTCQ-PKAZHMFMSA-N
• XLogP: 5.50
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.50
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-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 110520064) is 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is COc1cccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)c1OCc1cccc(C)c1.

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

The InChIKey is KZZKDCDDDQGTCQ-PKAZHMFMSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-19-8-6-11-21(16-19)18-32-25-22(12-7-13-23(25)31-2)17-27-30-24(28-29-26(30)33)15-14-20-9-4-3-5-10-20/h3-13,16-17H,14-15,18H2,1-2H3,(H,29,33)/b27-17-.

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

4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 458.59 g/mol, XLogP of 5.50, 9 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-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).