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

C19H20Cl2N4O2S — CID 4727726

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

4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4727726) has the molecular formula C19H20Cl2N4O2S and a molecular weight of 439.37 g/mol. Its IUPAC name is 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 4727726
• Molecular Formula: C19H20Cl2N4O2S
• Molecular Weight: 439.37 g/mol
• Exact Mass: 438.07
• IUPAC Name: 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H20Cl2N4O2S/c1-3-26-18-8-13(10-22-25-12(2)23-24-19(25)28)4-7-17(18)27-11-14-5-6-15(20)9-16(14)21/h4-9,22H,3,10-11H2,1-2H3,(H,24,28)
• InChIKey: BKAIJFWNNXCNIZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.37
LogP ≤ 5	5.28
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-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 4727726) is 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(C)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is BKAIJFWNNXCNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2S/c1-3-26-18-8-13(10-22-25-12(2)23-24-19(25)28)4-7-17(18)27-11-14-5-6-15(20)9-16(14)21/h4-9,22H,3,10-11H2,1-2H3,(H,24,28).

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

4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 439.37 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).