7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene

C111H118BBrCl2N26O5 — CID 159395267

About 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene

7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene (PubChem CID 159395267) has the molecular formula C111H118BBrCl2N26O5 and a molecular weight of 2057.96 g/mol. Its IUPAC name is 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene.

Molecular Properties

• Compound Name: 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene
• PubChem CID: 159395267
• Molecular Formula: C111H118BBrCl2N26O5
• Molecular Weight: 2057.96 g/mol
• Exact Mass: 2054.84
• IUPAC Name: 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene
• SMILES: C.CC1=CCCCC1.Cc1cc(-c2ccc3nc(C4=CCCCC4)n[n+]([O-])c3c2)cc2cn(C)nc12.Cc1cc(-c2ccc3nc(C4CCCCC4)nnc3c2)cc2cn(C)nc12.Cc1cc(-c2ccc3nc(C4CCNCC4)nnc3c2)cc2cn(C)nc12.Cc1cc(-c2ccc3nc(Cl)n[n+]([O-])c3c2)cc2cn(C)nc12.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cn(C)nc12.[O-][n+]1nc(Cl)nc2ccc(Br)cc21
• InChI: InChI=1S/C22H21N5O.C22H23N5.C21H22N6.C16H12ClN5O.C15H21BN2O2.C7H3BrClN3O.C7H12.CH4/c1-14-10-17(11-18-13-26(2)24-21(14)18)16-8-9-19-20(12-16)27(28)25-22(23-19)15-6-4-3-5-7-15;1-14-10-17(11-18-13-27(2)26-21(14)18)16-8-9-19-20(12-16)24-25-22(23-19)15-6-4-3-5-7-15;1-13-9-16(10-17-12-27(2)26-20(13)17)15-3-4-18-19(11-15)24-25-21(23-18)14-5-7-22-8-6-14;1-9-5-11(6-12-8-21(2)19-15(9)12)10-3-4-13-14(7-10)22(23)20-16(17)18-13;1-10-7-12(8-11-9-18(6)17-13(10)11)16-19-14(2,3)15(4,5)20-16;8-4-1-2-5-6(3-4)12(13)11-7(9)10-5;1-7-5-3-2-4-6-7;/h6,8-13H,3-5,7H2,1-2H3;8-13,15H,3-7H2,1-2H3;3-4,9-12,14,22H,5-8H2,1-2H3;3-8H,1-2H3;7-9H,1-6H3;1-3H;5H,2-4,6H2,1H3;1H4
• InChIKey: LMPZTCVZWMXXQO-UHFFFAOYSA-N
• XLogP: 22.15
• TPSA: 355.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 8
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2057.96
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene?

The IUPAC name of 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene (CID 159395267) is 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene.

What is the SMILES notation for 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene?

The canonical SMILES for 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene is C.CC1=CCCCC1.Cc1cc(-c2ccc3nc(C4=CCCCC4)n[n+]([O-])c3c2)cc2cn(C)nc12.Cc1cc(-c2ccc3nc(C4CCCCC4)nnc3c2)cc2cn(C)nc12.Cc1cc(-c2ccc3nc(C4CCNCC4)nnc3c2)cc2cn(C)nc12.Cc1cc(-c2ccc3nc(Cl)n[n+]([O-])c3c2)cc2cn(C)nc12.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cn(C)nc12.[O-][n+]1nc(Cl)nc2ccc(Br)cc21.

What is the InChIKey of 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene?

The InChIKey is LMPZTCVZWMXXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O.C22H23N5.C21H22N6.C16H12ClN5O.C15H21BN2O2.C7H3BrClN3O.C7H12.CH4/c1-14-10-17(11-18-13-26(2)24-21(14)18)16-8-9-19-20(12-16)27(28)25-22(23-19)15-6-4-3-5-7-15;1-14-10-17(11-18-13-27(2)26-21(14)18)16-8-9-19-20(12-16)24-25-22(23-19)15-6-4-3-5-7-15;1-13-9-16(10-17-12-27(2)26-20(13)17)15-3-4-18-19(11-15)24-25-21(23-18)14-5-7-22-8-6-14;1-9-5-11(6-12-8-21(2)19-15(9)12)10-3-4-13-14(7-10)22(23)20-16(17)18-13;1-10-7-12(8-11-9-18(6)17-13(10)11)16-19-14(2,3)15(4,5)20-16;8-4-1-2-5-6(3-4)12(13)11-7(9)10-5;1-7-5-3-2-4-6-7;/h6,8-13H,3-5,7H2,1-2H3;8-13,15H,3-7H2,1-2H3;3-4,9-12,14,22H,5-8H2,1-2H3;3-8H,1-2H3;7-9H,1-6H3;1-3H;5H,2-4,6H2,1H3;1H4.

What are the key properties of 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene?

7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene has a molecular weight of 2057.96 g/mol, XLogP of 22.15, 8 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-chloro-1-oxido-1,2,4-benzotriazin-1-ium;3-chloro-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-(cyclohexen-1-yl)-7-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium;3-cyclohexyl-7-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-yl-1,2,4-benzotriazine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane;1-methylcyclohexene is sourced from PubChem (CID 159395267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).