8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde

C44H56F3N11O5 — CID 159573894

About 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde

8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 159573894) has the molecular formula C44H56F3N11O5 and a molecular weight of 877.00 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;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;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;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159573894
• Molecular Formula: C44H56F3N11O5
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.45
• IUPAC Name: 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.CCN=C=O.CCNC(=O)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C19H22N6O2.C17H18N4O.C3H5NO.C2HF3O.C2H6.CH4/c1-2-20-19(26)24-9-7-14(8-10-24)16-12-21-17(25-13-22-23-18(16)25)6-5-15-4-3-11-27-15;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;1-2-4-3-5;3-2(4,5)1-6;1-2;/h3-4,7,11-13H,2,5-6,8-10H2,1H3,(H,20,26);4-5,7,10-12H,1-3,6,8-9H2;2H2,1H3;1H;1-2H3;1H4/i;;;;1D
• InChIKey: MIDUGHSJIRVSMB-YGJXFZMTSA-N
• XLogP: 8.53
• TPSA: 191.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;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;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde (CID 159573894) is 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;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;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;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;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde is C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.CCN=C=O.CCNC(=O)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.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;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is MIDUGHSJIRVSMB-YGJXFZMTSA-N. The full InChI is InChI=1S/C19H22N6O2.C17H18N4O.C3H5NO.C2HF3O.C2H6.CH4/c1-2-20-19(26)24-9-7-14(8-10-24)16-12-21-17(25-13-22-23-18(16)25)6-5-15-4-3-11-27-15;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;1-2-4-3-5;3-2(4,5)1-6;1-2;/h3-4,7,11-13H,2,5-6,8-10H2,1H3,(H,20,26);4-5,7,10-12H,1-3,6,8-9H2;2H2,1H3;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;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde?

8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 877.00 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 14 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;N-ethyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;isocyanatoethane;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159573894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).