4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

C20H22BrClN4O2S — CID 66544504

About 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 66544504) has the molecular formula C20H22BrClN4O2S and a molecular weight of 497.85 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66544504
• Molecular Formula: C20H22BrClN4O2S
• Molecular Weight: 497.85 g/mol
• Exact Mass: 496.03
• IUPAC Name: 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
• SMILES: CCCc1n[nH]c(=S)n1NCc1cc(OC)c(OCc2ccccc2Cl)cc1Br
• InChI: InChI=1S/C20H22BrClN4O2S/c1-3-6-19-24-25-20(29)26(19)23-11-14-9-17(27-2)18(10-15(14)21)28-12-13-7-4-5-8-16(13)22/h4-5,7-10,23H,3,6,11-12H2,1-2H3,(H,25,29)
• InChIKey: BSEFGXYZFHJVCL-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.85
LogP ≤ 5	5.64
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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 66544504) is 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1cc(OC)c(OCc2ccccc2Cl)cc1Br.

What is the InChIKey of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?

The InChIKey is BSEFGXYZFHJVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN4O2S/c1-3-6-19-24-25-20(29)26(19)23-11-14-9-17(27-2)18(10-15(14)21)28-12-13-7-4-5-8-16(13)22/h4-5,7-10,23H,3,6,11-12H2,1-2H3,(H,25,29).

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

4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 497.85 g/mol, XLogP of 5.64, 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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66544504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).