5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile

C59H56BBrN12O2 — CID 165031389

About 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile

5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile (PubChem CID 165031389) has the molecular formula C59H56BBrN12O2 and a molecular weight of 1055.89 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile
• PubChem CID: 165031389
• Molecular Formula: C59H56BBrN12O2
• Molecular Weight: 1055.89 g/mol
• Exact Mass: 1054.39
• IUPAC Name: 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile
• SMILES: Brc1cccc(-c2ncn[nH]2)c1.C.CC(Nc1c(C#N)cnc2ccc(-c3cccc(-c4ncn[nH]4)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1
• InChI: InChI=1S/C26H20N6.C24H26BN3O2.C8H6BrN3.CH4/c1-17(18-6-3-2-4-7-18)31-25-22(14-27)15-28-24-11-10-20(13-23(24)25)19-8-5-9-21(12-19)26-29-16-30-32-26;1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;9-7-3-1-2-6(4-7)8-10-5-11-12-8;/h2-13,15-17H,1H3,(H,28,31)(H,29,30,32);6-13,15-16H,1-5H3,(H,27,28);1-5H,(H,10,11,12);1H4
• InChIKey: MSAGNKRGKYVMKX-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 199.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.89
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile?

The IUPAC name of 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile (CID 165031389) is 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile.

What is the SMILES notation for 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile?

The canonical SMILES for 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile is Brc1cccc(-c2ncn[nH]2)c1.C.CC(Nc1c(C#N)cnc2ccc(-c3cccc(-c4ncn[nH]4)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.

What is the InChIKey of 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile?

The InChIKey is MSAGNKRGKYVMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6.C24H26BN3O2.C8H6BrN3.CH4/c1-17(18-6-3-2-4-7-18)31-25-22(14-27)15-28-24-11-10-20(13-23(24)25)19-8-5-9-21(12-19)26-29-16-30-32-26;1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;9-7-3-1-2-6(4-7)8-10-5-11-12-8;/h2-13,15-17H,1H3,(H,28,31)(H,29,30,32);6-13,15-16H,1-5H3,(H,27,28);1-5H,(H,10,11,12);1H4.

What are the key properties of 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile?

5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile has a molecular weight of 1055.89 g/mol, XLogP of 13.18, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-1H-1,2,4-triazole;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-[3-(1H-1,2,4-triazol-5-yl)phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 165031389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).