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

C20H21BrCl2N4O2S — CID 66541271

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

4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 66541271) has the molecular formula C20H21BrCl2N4O2S and a molecular weight of 532.29 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66541271
• Molecular Formula: C20H21BrCl2N4O2S
• Molecular Weight: 532.29 g/mol
• Exact Mass: 529.99
• IUPAC Name: 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(CC)n[nH]c2=S)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H21BrCl2N4O2S/c1-3-19-25-26-20(30)27(19)24-10-13-8-17(28-4-2)18(9-14(13)21)29-11-12-5-6-15(22)16(23)7-12/h5-9,24H,3-4,10-11H2,1-2H3,(H,26,30)
• InChIKey: AIELZCPZUQRERZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.29
LogP ≤ 5	6.29
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-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 66541271) is 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(CC)n[nH]c2=S)c(Br)cc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is AIELZCPZUQRERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrCl2N4O2S/c1-3-19-25-26-20(30)27(19)24-10-13-8-17(28-4-2)18(9-14(13)21)29-11-12-5-6-15(22)16(23)7-12/h5-9,24H,3-4,10-11H2,1-2H3,(H,26,30).

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

4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 532.29 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66541271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).