deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde

C39H46F3N9O3 — CID 157083211

About deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde

deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 157083211) has the molecular formula C39H46F3N9O3 and a molecular weight of 746.86 g/mol. Its IUPAC name is deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157083211
• Molecular Formula: C39H46F3N9O3
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.37
• IUPAC Name: deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde
• SMILES: CC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.NC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C18H20N4O.C17H19N5O.C2HF3O.C2H6/c1-13-4-6-14(7-5-13)16-11-19-17(22-12-20-21-18(16)22)9-8-15-3-2-10-23-15;18-13-5-3-12(4-6-13)15-10-19-16(22-11-20-21-17(15)22)8-7-14-2-1-9-23-14;3-2(4,5)1-6;1-2/h2-3,6,10-13H,4-5,7-9H2,1H3;1-3,9-11,13H,4-8,18H2;1H;1-2H3/i;;;1D
• InChIKey: ADUFXNNISXTTSR-PBJKEDEQSA-N
• XLogP: 7.88
• TPSA: 155.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.86
LogP ≤ 5	7.88
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 deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde (CID 157083211) is deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde is CC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.NC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is ADUFXNNISXTTSR-PBJKEDEQSA-N. The full InChI is InChI=1S/C18H20N4O.C17H19N5O.C2HF3O.C2H6/c1-13-4-6-14(7-5-13)16-11-19-17(22-12-20-21-18(16)22)9-8-15-3-2-10-23-15;18-13-5-3-12(4-6-13)15-10-19-16(22-11-20-21-17(15)22)8-7-14-2-1-9-23-14;3-2(4,5)1-6;1-2/h2-3,6,10-13H,4-5,7-9H2,1H3;1-3,9-11,13H,4-8,18H2;1H;1-2H3/i;;;1D.

What are the key properties of deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde?

deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 746.86 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157083211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).