4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione

C23H27FN4O2S — CID 110519547

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

4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110519547) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
• PubChem CID: 110519547
• Molecular Formula: C23H27FN4O2S
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.18
• IUPAC Name: 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(/C=N\n2c(C(CC)CC)n[nH]c2=S)ccc1OCc1ccccc1F
• InChI: InChI=1S/C23H27FN4O2S/c1-4-17(5-2)22-26-27-23(31)28(22)25-14-16-11-12-20(21(13-16)29-6-3)30-15-18-9-7-8-10-19(18)24/h7-14,17H,4-6,15H2,1-3H3,(H,27,31)/b25-14-
• InChIKey: AJSQDZQLKVWYFX-QFEZKATASA-N
• XLogP: 5.84
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.84
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-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (CID 110519547) is 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2c(C(CC)CC)n[nH]c2=S)ccc1OCc1ccccc1F.

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

The InChIKey is AJSQDZQLKVWYFX-QFEZKATASA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-4-17(5-2)22-26-27-23(31)28(22)25-14-16-11-12-20(21(13-16)29-6-3)30-15-18-9-7-8-10-19(18)24/h7-14,17H,4-6,15H2,1-3H3,(H,27,31)/b25-14-.

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

4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 442.56 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).