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

C19H20ClFN4OS — CID 4725928

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

4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725928) has the molecular formula C19H20ClFN4OS and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 4725928
• Molecular Formula: C19H20ClFN4OS
• Molecular Weight: 406.91 g/mol
• Exact Mass: 406.10
• IUPAC Name: 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
• SMILES: CCCc1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C19H20ClFN4OS/c1-2-3-18-23-24-19(27)25(18)22-11-14-10-15(20)6-9-17(14)26-12-13-4-7-16(21)8-5-13/h4-10,22H,2-3,11-12H2,1H3,(H,24,27)
• InChIKey: TZEQJHNJLLFOGU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 54.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.91
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4725928) is 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1cc(Cl)ccc1OCc1ccc(F)cc1.

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

The InChIKey is TZEQJHNJLLFOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4OS/c1-2-3-18-23-24-19(27)25(18)22-11-14-10-15(20)6-9-17(14)26-12-13-4-7-16(21)8-5-13/h4-10,22H,2-3,11-12H2,1H3,(H,24,27).

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

4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 406.91 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).