2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one

C26H29BrClF3N6O2Si — CID 154621980

About 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one

2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one (PubChem CID 154621980) has the molecular formula C26H29BrClF3N6O2Si and a molecular weight of 658.00 g/mol. Its IUPAC name is 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one
• PubChem CID: 154621980
• Molecular Formula: C26H29BrClF3N6O2Si
• Molecular Weight: 658.00 g/mol
• Exact Mass: 656.09
• IUPAC Name: 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2nc(Br)n(-c3ccccc3)n2)c1=O)C(F)(F)F
• InChI: InChI=1S/C26H29BrClF3N6O2Si/c1-25(2,3)40(4,5)39-20(26(29,30)31)15-35-22(17-11-13-18(28)14-12-17)34-36(24(35)38)16-21-32-23(27)37(33-21)19-9-7-6-8-10-19/h6-14,20H,15-16H2,1-5H3/t20-/m0/s1
• InChIKey: INHTUUHRANIDCG-FQEVSTJZSA-N
• XLogP: 6.71
• TPSA: 79.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.00
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one (CID 154621980) is 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one is CC(C)(C)[Si](C)(C)O[C@@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2nc(Br)n(-c3ccccc3)n2)c1=O)C(F)(F)F.

What is the InChIKey of 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one?

The InChIKey is INHTUUHRANIDCG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29BrClF3N6O2Si/c1-25(2,3)40(4,5)39-20(26(29,30)31)15-35-22(17-11-13-18(28)14-12-17)34-36(24(35)38)16-21-32-23(27)37(33-21)19-9-7-6-8-10-19/h6-14,20H,15-16H2,1-5H3/t20-/m0/s1.

What are the key properties of 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one?

2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one has a molecular weight of 658.00 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-1-phenyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154621980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).