4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C19H19Cl3N4O2S — CID 4726240

About 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726240) has the molecular formula C19H19Cl3N4O2S and a molecular weight of 473.81 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 4726240
• Molecular Formula: C19H19Cl3N4O2S
• Molecular Weight: 473.81 g/mol
• Exact Mass: 472.03
• IUPAC Name: 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• SMILES: CCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C19H19Cl3N4O2S/c1-3-17-24-25-19(29)26(17)23-9-11-6-15(22)18(16(7-11)27-2)28-10-12-4-5-13(20)8-14(12)21/h4-8,23H,3,9-10H2,1-2H3,(H,25,29)
• InChIKey: FXJGYYAOOFXEES-UHFFFAOYSA-N
• XLogP: 5.79
• 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	473.81
LogP ≤ 5	5.79
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-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 4726240) is 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1NCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1.

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

The InChIKey is FXJGYYAOOFXEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N4O2S/c1-3-17-24-25-19(29)26(17)23-9-11-6-15(22)18(16(7-11)27-2)28-10-12-4-5-13(20)8-14(12)21/h4-8,23H,3,9-10H2,1-2H3,(H,25,29).

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

4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 473.81 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).