8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne

C100H93BBrF16IN20O2 — CID 167588539

About 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne

8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne (PubChem CID 167588539) has the molecular formula C100H93BBrF16IN20O2 and a molecular weight of 2128.57 g/mol. Its IUPAC name is 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne.

Molecular Properties

• Compound Name: 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne
• PubChem CID: 167588539
• Molecular Formula: C100H93BBrF16IN20O2
• Molecular Weight: 2128.57 g/mol
• Exact Mass: 2126.59
• IUPAC Name: 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne
• SMILES: C#CC.CC#Cc1c[nH]c2c(-c3cc(C)c4c(c3C(F)(F)F)-n3c(C)nnc3C(C)(C)N4)cc(F)cc12.CC1(C)OB(c2cc(F)cc3cc[nH]c23)OC1(C)C.Cc1cc(-c2cc(F)cc3c(I)c[nH]c23)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2.Cc1cc(-c2cc(F)cc3cc[nH]c23)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2.Cc1cc(Br)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2
• InChI: InChI=1S/C25H21F4N5.C22H18F4IN5.C22H19F4N5.C14H17BFNO2.C14H14BrF3N4.C3H4/c1-6-7-14-11-30-21-16(14)9-15(26)10-18(21)17-8-12(2)20-22(19(17)25(27,28)29)34-13(3)32-33-23(34)24(4,5)31-20;1-9-5-12(13-6-11(23)7-14-15(27)8-28-18(13)14)16(22(24,25)26)19-17(9)29-21(3,4)20-31-30-10(2)32(19)20;1-10-7-14(15-9-13(23)8-12-5-6-27-18(12)15)16(22(24,25)26)19-17(10)28-21(3,4)20-30-29-11(2)31(19)20;1-13(2)14(3,4)19-15(18-13)11-8-10(16)7-9-5-6-17-12(9)11;1-6-5-8(15)9(14(16,17)18)11-10(6)19-13(3,4)12-21-20-7(2)22(11)12;1-3-2/h8-11,30-31H,1-5H3;5-8,28-29H,1-4H3;5-9,27-28H,1-4H3;5-8,17H,1-4H3;5,19H,1-4H3;1H,2H3
• InChIKey: ICSWJRYUIMZUOQ-UHFFFAOYSA-N
• XLogP: 26.10
• TPSA: 252.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2128.57
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The IUPAC name of 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne (CID 167588539) is 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne.

What is the SMILES notation for 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The canonical SMILES for 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne is C#CC.CC#Cc1c[nH]c2c(-c3cc(C)c4c(c3C(F)(F)F)-n3c(C)nnc3C(C)(C)N4)cc(F)cc12.CC1(C)OB(c2cc(F)cc3cc[nH]c23)OC1(C)C.Cc1cc(-c2cc(F)cc3c(I)c[nH]c23)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2.Cc1cc(-c2cc(F)cc3cc[nH]c23)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2.Cc1cc(Br)c(C(F)(F)F)c2c1NC(C)(C)c1nnc(C)n1-2.

What is the InChIKey of 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The InChIKey is ICSWJRYUIMZUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5.C22H18F4IN5.C22H19F4N5.C14H17BFNO2.C14H14BrF3N4.C3H4/c1-6-7-14-11-30-21-16(14)9-15(26)10-18(21)17-8-12(2)20-22(19(17)25(27,28)29)34-13(3)32-33-23(34)24(4,5)31-20;1-9-5-12(13-6-11(23)7-14-15(27)8-28-18(13)14)16(22(24,25)26)19-17(9)29-21(3,4)20-31-30-10(2)32(19)20;1-10-7-14(15-9-13(23)8-12-5-6-27-18(12)15)16(22(24,25)26)19-17(10)28-21(3,4)20-30-29-11(2)31(19)20;1-13(2)14(3,4)19-15(18-13)11-8-10(16)7-9-5-6-17-12(9)11;1-6-5-8(15)9(14(16,17)18)11-10(6)19-13(3,4)12-21-20-7(2)22(11)12;1-3-2/h8-11,30-31H,1-5H3;5-8,28-29H,1-4H3;5-9,27-28H,1-4H3;5-8,17H,1-4H3;5,19H,1-4H3;1H,2H3.

What are the key properties of 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne has a molecular weight of 2128.57 g/mol, XLogP of 26.10, 4 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-iodo-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1,4,4,6-tetramethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne is sourced from PubChem (CID 167588539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).