tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine

C131H134F3N29O11S2 — CID 157108773

About tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine

tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 157108773) has the molecular formula C131H134F3N29O11S2 and a molecular weight of 2411.83 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• PubChem CID: 157108773
• Molecular Formula: C131H134F3N29O11S2
• Molecular Weight: 2411.83 g/mol
• Exact Mass: 2410.02
• IUPAC Name: tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• SMILES: C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCOC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCSC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.Fc1ccc2c(c1CCc1ncc(C3=CCOCC3)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3=CCSCC3)c3nncn13)CCO2
• InChI: InChI=1S/C25H28FN5O3.C20H19FN4O2.C20H19FN4OS.2C17H18N4O.C16H16N4O2.C16H16N4OS/c1-25(2,3)34-24(32)30-11-8-16(9-12-30)19-14-27-22(31-15-28-29-23(19)31)7-4-17-18-10-13-33-21(18)6-5-20(17)26;21-17-2-3-18-15(7-10-27-18)14(17)1-4-19-22-11-16(13-5-8-26-9-6-13)20-24-23-12-25(19)20;21-17-2-3-18-15(5-8-26-18)14(17)1-4-19-22-11-16(13-6-9-27-10-7-13)20-24-23-12-25(19)20;2*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;1-2-13(22-7-1)3-4-15-17-10-14(12-5-8-21-9-6-12)16-19-18-11-20(15)16;1-2-13(21-7-1)3-4-15-17-10-14(12-5-8-22-9-6-12)16-19-18-11-20(15)16/h5-6,8,14-15H,4,7,9-13H2,1-3H3;2-3,5,11-12H,1,4,6-10H2;2-3,6,11-12H,1,4-5,7-10H2;2*4-5,7,10-12H,1-3,6,8-9H2;2*1-2,5,7,10-11H,3-4,6,8-9H2
• InChIKey: AGPJZCILMBVFRH-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 429.81 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2411.83
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?

The IUPAC name of tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 157108773) is tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

What is the SMILES notation for tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?

The canonical SMILES for tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCOC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCSC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.Fc1ccc2c(c1CCc1ncc(C3=CCOCC3)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3=CCSCC3)c3nncn13)CCO2.

What is the InChIKey of tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?

The InChIKey is AGPJZCILMBVFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3.C20H19FN4O2.C20H19FN4OS.2C17H18N4O.C16H16N4O2.C16H16N4OS/c1-25(2,3)34-24(32)30-11-8-16(9-12-30)19-14-27-22(31-15-28-29-23(19)31)7-4-17-18-10-13-33-21(18)6-5-20(17)26;21-17-2-3-18-15(7-10-27-18)14(17)1-4-19-22-11-16(13-5-8-26-9-6-13)20-24-23-12-25(19)20;21-17-2-3-18-15(5-8-26-18)14(17)1-4-19-22-11-16(13-6-9-27-10-7-13)20-24-23-12-25(19)20;2*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;1-2-13(22-7-1)3-4-15-17-10-14(12-5-8-21-9-6-12)16-19-18-11-20(15)16;1-2-13(21-7-1)3-4-15-17-10-14(12-5-8-22-9-6-12)16-19-18-11-20(15)16/h5-6,8,14-15H,4,7,9-13H2,1-3H3;2-3,5,11-12H,1,4,6-10H2;2-3,6,11-12H,1,4-5,7-10H2;2*4-5,7,10-12H,1-3,6,8-9H2;2*1-2,5,7,10-11H,3-4,6,8-9H2.

What are the key properties of tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?

tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 2411.83 g/mol, XLogP of 22.55, 28 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-pyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 157108773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).