8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde

C48H58F3N9O9 — CID 159335788

About 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde

8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 159335788) has the molecular formula C48H58F3N9O9 and a molecular weight of 963.05 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;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;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;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159335788
• Molecular Formula: C48H58F3N9O9
• Molecular Weight: 963.05 g/mol
• Exact Mass: 962.44
• IUPAC Name: 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde
• SMILES: C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.O=C(O)CCCC(=O)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=C1CCCC(=O)O1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C21H23N5O4.C17H18N4O.C5H6O3.C2HF3O.C2H6.CH4/c27-19(4-1-5-20(28)29)25-10-8-15(9-11-25)17-13-22-18(26-14-23-24-21(17)26)7-6-16-3-2-12-30-16;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;6-4-2-1-3-5(7)8-4;3-2(4,5)1-6;1-2;/h2-3,8,12-14H,1,4-7,9-11H2,(H,28,29);4-5,7,10-12H,1-3,6,8-9H2;1-3H2;1H;1-2H3;1H4/i;;;;1D
• InChIKey: LFMZAZDTPVLCCM-YGJXFZMTSA-N
• XLogP: 8.48
• TPSA: 230.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.05
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;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;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde (CID 159335788) is 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;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;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;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;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde is C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.O=C(O)CCCC(=O)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=C1CCCC(=O)O1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is LFMZAZDTPVLCCM-YGJXFZMTSA-N. The full InChI is InChI=1S/C21H23N5O4.C17H18N4O.C5H6O3.C2HF3O.C2H6.CH4/c27-19(4-1-5-20(28)29)25-10-8-15(9-11-25)17-13-22-18(26-14-23-24-21(17)26)7-6-16-3-2-12-30-16;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;6-4-2-1-3-5(7)8-4;3-2(4,5)1-6;1-2;/h2-3,8,12-14H,1,4-7,9-11H2,(H,28,29);4-5,7,10-12H,1-3,6,8-9H2;1-3H2;1H;1-2H3;1H4/i;;;;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;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde?

8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 963.05 g/mol, XLogP of 8.48, 12 rotatable bonds, 1 hydrogen bond donors, and 16 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;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159335788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).