4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C25H24ClFN4O3S — CID 66542413

About 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 66542413) has the molecular formula C25H24ClFN4O3S and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 66542413
• Molecular Formula: C25H24ClFN4O3S
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.12
• IUPAC Name: 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)c(Cl)cc1OCc1ccc(F)cc1
• InChI: InChI=1S/C25H24ClFN4O3S/c1-3-33-22-12-17(20(26)13-23(22)34-15-16-8-10-18(27)11-9-16)14-28-31-24(29-30-25(31)35)19-6-4-5-7-21(19)32-2/h4-13,28H,3,14-15H2,1-2H3,(H,30,35)
• InChIKey: CWNKZUDYUGEHNH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 73.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 66542413) is 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)c(Cl)cc1OCc1ccc(F)cc1.

What is the InChIKey of 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is CWNKZUDYUGEHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O3S/c1-3-33-22-12-17(20(26)13-23(22)34-15-16-8-10-18(27)11-9-16)14-28-31-24(29-30-25(31)35)19-6-4-5-7-21(19)32-2/h4-13,28H,3,14-15H2,1-2H3,(H,30,35).

What are the key properties of 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 515.01 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66542413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).