8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde

C44H51F8N9O6 — CID 158643786

About 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde

8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158643786) has the molecular formula C44H51F8N9O6 and a molecular weight of 955.95 g/mol. Its IUPAC name is 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158643786
• Molecular Formula: C44H51F8N9O6
• Molecular Weight: 955.95 g/mol
• Exact Mass: 955.40
• IUPAC Name: 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.CC(F)(F)C(=O)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.CC(F)(F)C(=O)O.O=CC(F)(F)F.[2H]CC.[2H]CF
• InChI: InChI=1S/C19H19F2N5O2.C17H18N4O.C3H4F2O2.C2HF3O.C2H6.CH3F/c1-19(20,21)18(27)25-8-6-13(7-9-25)15-11-22-16(26-12-23-24-17(15)26)5-4-14-3-2-10-28-14;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;1-3(4,5)2(6)7;3-2(4,5)1-6;2*1-2/h2-3,6,10-12H,4-5,7-9H2,1H3;4-5,7,10-12H,1-3,6,8-9H2;1H3,(H,6,7);1H;1-2H3;1H3/i;;;;2*1D
• InChIKey: IASCRDCIHCYXFM-SOOODHPQSA-N
• XLogP: 9.32
• TPSA: 187.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.95
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde (CID 158643786) is 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde is C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.CC(F)(F)C(=O)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.CC(F)(F)C(=O)O.O=CC(F)(F)F.[2H]CC.[2H]CF.

What is the InChIKey of 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is IASCRDCIHCYXFM-SOOODHPQSA-N. The full InChI is InChI=1S/C19H19F2N5O2.C17H18N4O.C3H4F2O2.C2HF3O.C2H6.CH3F/c1-19(20,21)18(27)25-8-6-13(7-9-25)15-11-22-16(26-12-23-24-17(15)26)5-4-14-3-2-10-28-14;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;1-3(4,5)2(6)7;3-2(4,5)1-6;2*1-2/h2-3,6,10-12H,4-5,7-9H2,1H3;4-5,7,10-12H,1-3,6,8-9H2;1H3,(H,6,7);1H;1-2H3;1H3/i;;;;2*1D.

What are the key properties of 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde?

8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 955.95 g/mol, XLogP of 9.32, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158643786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).