3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C24H21FN4O2S — CID 110520215

About 3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520215) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 110520215
• Molecular Formula: C24H21FN4O2S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.14
• IUPAC Name: 3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: COc1cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)ccc1OCc1ccccc1F
• InChI: InChI=1S/C24H21FN4O2S/c1-30-22-13-18(11-12-21(22)31-16-19-9-5-6-10-20(19)25)15-26-29-23(27-28-24(29)32)14-17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3,(H,28,32)/b26-15-
• InChIKey: BBAVYRHPZQCLJE-YSMPRRRNSA-N
• XLogP: 5.14
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.14
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-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520215) is 3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)ccc1OCc1ccccc1F.

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

The InChIKey is BBAVYRHPZQCLJE-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-30-22-13-18(11-12-21(22)31-16-19-9-5-6-10-20(19)25)15-26-29-23(27-28-24(29)32)14-17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3,(H,28,32)/b26-15-.

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

3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 448.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).