7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol

C77H69F15I3N15O3S2 — CID 159258203

About 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol

7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol (PubChem CID 159258203) has the molecular formula C77H69F15I3N15O3S2 and a molecular weight of 1982.32 g/mol. Its IUPAC name is 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol.

Molecular Properties

• Compound Name: 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol
• PubChem CID: 159258203
• Molecular Formula: C77H69F15I3N15O3S2
• Molecular Weight: 1982.32 g/mol
• Exact Mass: 1981.20
• IUPAC Name: 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol
• SMILES: C.C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(C(F)(F)F)c[nH]c34)c1F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(I)c[nH]c34)c1F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4cc[nH]c34)c1F)NC2(C)C.II.O=S(=O)(C(O)S(F)(F)(F)(c1ccccc1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C21H16F5N5.C20H16F2IN5.C20H17F2N5.C14H12F6O3S2.2CH4.I2/c1-9-29-30-19-20(2,3)28-14-7-13(22)15(16(23)18(14)31(9)19)11-6-4-5-10-12(21(24,25)26)8-27-17(10)11;1-9-26-27-19-20(2,3)25-14-7-12(21)15(16(22)18(14)28(9)19)11-6-4-5-10-13(23)8-24-17(10)11;1-10-25-26-19-20(2,3)24-14-9-13(21)15(16(22)18(14)27(10)19)12-6-4-5-11-7-8-23-17(11)12;15-14(16,17)24(22,23)13(21)25(18,19,20,11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;1-2/h4-8,27-28H,1-3H3;4-8,24-25H,1-3H3;4-9,23-24H,1-3H3;1-10,13,21H;2*1H4
• InChIKey: KWEDDMGGBJDZRR-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 229.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.32
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol?

The IUPAC name of 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol (CID 159258203) is 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol.

What is the SMILES notation for 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol?

The canonical SMILES for 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol is C.C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(C(F)(F)F)c[nH]c34)c1F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4c(I)c[nH]c34)c1F)NC2(C)C.Cc1nnc2n1-c1c(cc(F)c(-c3cccc4cc[nH]c34)c1F)NC2(C)C.II.O=S(=O)(C(O)S(F)(F)(F)(c1ccccc1)c1ccccc1)C(F)(F)F.

What is the InChIKey of 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol?

The InChIKey is KWEDDMGGBJDZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5.C20H16F2IN5.C20H17F2N5.C14H12F6O3S2.2CH4.I2/c1-9-29-30-19-20(2,3)28-14-7-13(22)15(16(23)18(14)31(9)19)11-6-4-5-10-12(21(24,25)26)8-27-17(10)11;1-9-26-27-19-20(2,3)25-14-7-12(21)15(16(22)18(14)28(9)19)11-6-4-5-10-13(23)8-24-17(10)11;1-10-25-26-19-20(2,3)24-14-9-13(21)15(16(22)18(14)27(10)19)12-6-4-5-11-7-8-23-17(11)12;15-14(16,17)24(22,23)13(21)25(18,19,20,11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;1-2/h4-8,27-28H,1-3H3;4-8,24-25H,1-3H3;4-9,23-24H,1-3H3;1-10,13,21H;2*1H4;.

What are the key properties of 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol?

7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol has a molecular weight of 1982.32 g/mol, XLogP of 23.50, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-difluoro-8-(1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-8-(3-iodo-1H-indol-7-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7,9-difluoro-1,4,4-trimethyl-8-[3-(trifluoromethyl)-1H-indol-7-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline;methane;molecular iodine;[trifluoro(diphenyl)-λ6-sulfanyl]-(trifluoromethylsulfonyl)methanol is sourced from PubChem (CID 159258203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).