4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C25H23Cl2FN4O3S — CID 66540559

About 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 66540559) has the molecular formula C25H23Cl2FN4O3S and a molecular weight of 549.46 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 66540559
• Molecular Formula: C25H23Cl2FN4O3S
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.09
• IUPAC Name: 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)c(Cl)cc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C25H23Cl2FN4O3S/c1-3-34-22-11-15(19(27)12-23(22)35-14-17-18(26)8-6-9-20(17)28)13-29-32-24(30-31-25(32)36)16-7-4-5-10-21(16)33-2/h4-12,29H,3,13-14H2,1-2H3,(H,31,36)
• InChIKey: CZULYOYOBWHFPD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 73.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	6.78
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-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 66540559) is 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)c(Cl)cc1OCc1c(F)cccc1Cl.

What is the InChIKey of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is CZULYOYOBWHFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O3S/c1-3-34-22-11-15(19(27)12-23(22)35-14-17-18(26)8-6-9-20(17)28)13-29-32-24(30-31-25(32)36)16-7-4-5-10-21(16)33-2/h4-12,29H,3,13-14H2,1-2H3,(H,31,36).

What are the key properties of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?

4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 549.46 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66540559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).