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

C41H53F3N8O8S2 — CID 162093341

About bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-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-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde (PubChem CID 162093341) has the molecular formula C41H53F3N8O8S2 and a molecular weight of 908.06 g/mol. Its IUPAC name is bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-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-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 162093341
• Molecular Formula: C41H53F3N8O8S2
• Molecular Weight: 908.06 g/mol
• Exact Mass: 907.34
• IUPAC Name: bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde
• SMILES: C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.CS(=O)(=O)OS(C)(=O)=O.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/2C17H18N4O.C2HF3O.C2H6O5S2.C2H6.CH4/c2*1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;3-2(4,5)1-6;1-8(3,4)7-9(2,5)6;1-2;/h2*4-5,7,10-12H,1-3,6,8-9H2;1H;1-2H3;1-2H3;1H4/i;;;;1D
• InChIKey: ZDXIIPZRUJPKAE-YGJXFZMTSA-N
• XLogP: 8.25
• TPSA: 207.02 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.06
LogP ≤ 5	8.25
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-(furan-2-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-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde (CID 162093341) is bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-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-(furan-2-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-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde is C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.CS(=O)(=O)OS(C)(=O)=O.O=CC(F)(F)F.[2H]CC.

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

The InChIKey is ZDXIIPZRUJPKAE-YGJXFZMTSA-N. The full InChI is InChI=1S/2C17H18N4O.C2HF3O.C2H6O5S2.C2H6.CH4/c2*1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;3-2(4,5)1-6;1-8(3,4)7-9(2,5)6;1-2;/h2*4-5,7,10-12H,1-3,6,8-9H2;1H;1-2H3;1-2H3;1H4/i;;;;1D;.

What are the key properties of bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-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-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde has a molecular weight of 908.06 g/mol, XLogP of 8.25, 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-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162093341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).