bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde

C49H59F5N8O8S2 — CID 158083452

About bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde

bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde (PubChem CID 158083452) has the molecular formula C49H59F5N8O8S2 and a molecular weight of 1048.19 g/mol. Its IUPAC name is bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158083452
• Molecular Formula: C49H59F5N8O8S2
• Molecular Weight: 1048.19 g/mol
• Exact Mass: 1047.39
• IUPAC Name: bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde
• SMILES: C.CS(=O)(=O)OS(C)(=O)=O.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/2C21H21FN4O.C2HF3O.C2H6O5S2.C2H6.CH4/c2*22-18-7-8-19-16(10-11-27-19)15(18)6-9-20-23-12-17(14-4-2-1-3-5-14)21-25-24-13-26(20)21;3-2(4,5)1-6;1-8(3,4)7-9(2,5)6;1-2;/h2*4,7-8,12-13H,1-3,5-6,9-11H2;1H;1-2H3;1-2H3;1H4/i;;;;1D
• InChIKey: FNFNVVRGMWPIDX-YGJXFZMTSA-N
• XLogP: 9.21
• TPSA: 199.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.19
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde (CID 158083452) is bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde is C.CS(=O)(=O)OS(C)(=O)=O.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde?

The InChIKey is FNFNVVRGMWPIDX-YGJXFZMTSA-N. The full InChI is InChI=1S/2C21H21FN4O.C2HF3O.C2H6O5S2.C2H6.CH4/c2*22-18-7-8-19-16(10-11-27-19)15(18)6-9-20-23-12-17(14-4-2-1-3-5-14)21-25-24-13-26(20)21;3-2(4,5)1-6;1-8(3,4)7-9(2,5)6;1-2;/h2*4,7-8,12-13H,1-3,5-6,9-11H2;1H;1-2H3;1-2H3;1H4/i;;;;1D;.

What are the key properties of bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde?

bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1048.19 g/mol, XLogP of 9.21, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158083452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).