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

C23H20BrClN4O2S — CID 66545051

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

4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 66545051) has the molecular formula C23H20BrClN4O2S and a molecular weight of 531.86 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66545051
• Molecular Formula: C23H20BrClN4O2S
• Molecular Weight: 531.86 g/mol
• Exact Mass: 530.02
• IUPAC Name: 4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)c(Br)cc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C23H20BrClN4O2S/c1-30-20-11-17(19(24)12-21(20)31-14-15-7-9-18(25)10-8-15)13-26-29-22(27-28-23(29)32)16-5-3-2-4-6-16/h2-12,26H,13-14H2,1H3,(H,28,32)
• InChIKey: CYUAGYWSVOZMRJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.86
LogP ≤ 5	6.35
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-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 66545051) is 4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)c(Br)cc1OCc1ccc(Cl)cc1.

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

The InChIKey is CYUAGYWSVOZMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN4O2S/c1-30-20-11-17(19(24)12-21(20)31-14-15-7-9-18(25)10-8-15)13-26-29-22(27-28-23(29)32)16-5-3-2-4-6-16/h2-12,26H,13-14H2,1H3,(H,28,32).

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

4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 531.86 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66545051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).