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

C19H19Cl2FN4O2S — CID 66540754

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

4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 66540754) has the molecular formula C19H19Cl2FN4O2S and a molecular weight of 457.36 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66540754
• Molecular Formula: C19H19Cl2FN4O2S
• Molecular Weight: 457.36 g/mol
• Exact Mass: 456.06
• IUPAC Name: 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(C)n[nH]c2=S)c(Cl)cc1OCc1ccc(F)cc1Cl
• InChI: InChI=1S/C19H19Cl2FN4O2S/c1-3-27-17-6-13(9-23-26-11(2)24-25-19(26)29)16(21)8-18(17)28-10-12-4-5-14(22)7-15(12)20/h4-8,23H,3,9-10H2,1-2H3,(H,25,29)
• InChIKey: KYEQJKZREPYTFL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.36
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 66540754) is 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(C)n[nH]c2=S)c(Cl)cc1OCc1ccc(F)cc1Cl.

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

The InChIKey is KYEQJKZREPYTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O2S/c1-3-27-17-6-13(9-23-26-11(2)24-25-19(26)29)16(21)8-18(17)28-10-12-4-5-14(22)7-15(12)20/h4-8,23H,3,9-10H2,1-2H3,(H,25,29).

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

4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 457.36 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66540754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).