8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde

C37H42F3N9O3 — CID 159317993

About 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde

8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde (PubChem CID 159317993) has the molecular formula C37H42F3N9O3 and a molecular weight of 718.80 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-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159317993
• Molecular Formula: C37H42F3N9O3
• Molecular Weight: 718.80 g/mol
• Exact Mass: 718.34
• IUPAC Name: 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde
• SMILES: C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCNC1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C17H18N4O.C16H17N5O.C2HF3O.C2H6/c1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;1-2-13(22-9-1)3-4-15-18-10-14(12-5-7-17-8-6-12)16-20-19-11-21(15)16;3-2(4,5)1-6;1-2/h4-5,7,10-12H,1-3,6,8-9H2;1-2,5,9-11,17H,3-4,6-8H2;1H;1-2H3/i;;;1D
• InChIKey: LDJWJKSMBFOVSE-PBJKEDEQSA-N
• XLogP: 7.11
• TPSA: 141.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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;5-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde (CID 159317993) is 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde is C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCNC1.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-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde?

The InChIKey is LDJWJKSMBFOVSE-PBJKEDEQSA-N. The full InChI is InChI=1S/C17H18N4O.C16H17N5O.C2HF3O.C2H6/c1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;1-2-13(22-9-1)3-4-15-18-10-14(12-5-7-17-8-6-12)16-20-19-11-21(15)16;3-2(4,5)1-6;1-2/h4-5,7,10-12H,1-3,6,8-9H2;1-2,5,9-11,17H,3-4,6-8H2;1H;1-2H3/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-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde?

8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde has a molecular weight of 718.80 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159317993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).