5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide

C122H123F3N24O13S — CID 158758886

About 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide

5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide (PubChem CID 158758886) has the molecular formula C122H123F3N24O13S and a molecular weight of 2222.54 g/mol. Its IUPAC name is 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide.

Molecular Properties

• Compound Name: 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide
• PubChem CID: 158758886
• Molecular Formula: C122H123F3N24O13S
• Molecular Weight: 2222.54 g/mol
• Exact Mass: 2220.94
• IUPAC Name: 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide
• SMILES: C1=C(c2cnc(CCc3cccc4c3CCO4)n3cnnc23)CCOC1.C1=C(c2cnc(CCc3cccc4occc34)n3cnnc23)CCOC1.Fc1ccc2c(c1CCc1ncc(C3=CCCOCC3)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3CCCOCC3)c3nncn13)CCO2.O=S1(=O)CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.c1cc(CCc2ncc(C3CCOCC3)c3nncn23)c2c(c1)OCC2
• InChI: InChI=1S/C21H23FN4O2.C21H21FN4O2.C20H19FN4O3S.C20H22N4O2.C20H20N4O2.C20H18N4O2/c2*22-18-4-5-19-16(8-11-28-19)15(18)3-6-20-23-12-17(21-25-24-13-26(20)21)14-2-1-9-27-10-7-14;21-17-2-3-18-15(5-8-28-18)14(17)1-4-19-22-11-16(20-24-23-12-25(19)20)13-6-9-29(26,27)10-7-13;3*1-2-14(16-8-11-26-18(16)3-1)4-5-19-21-12-17(15-6-9-25-10-7-15)20-23-22-13-24(19)20/h4-5,12-14H,1-3,6-11H2;2,4-5,12-13H,1,3,6-11H2;2-3,6,11-12H,1,4-5,7-10H2;1-3,12-13,15H,4-11H2;1-3,6,12-13H,4-5,7-11H2;1-3,6,8,11-13H,4-5,7,9-10H2
• InChIKey: IOKLMBXYTORVHF-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 398.06 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.54
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide?

The IUPAC name of 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide (CID 158758886) is 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide.

What is the SMILES notation for 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide?

The canonical SMILES for 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide is C1=C(c2cnc(CCc3cccc4c3CCO4)n3cnnc23)CCOC1.C1=C(c2cnc(CCc3cccc4occc34)n3cnnc23)CCOC1.Fc1ccc2c(c1CCc1ncc(C3=CCCOCC3)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3CCCOCC3)c3nncn13)CCO2.O=S1(=O)CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.c1cc(CCc2ncc(C3CCOCC3)c3nncn23)c2c(c1)OCC2.

What is the InChIKey of 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide?

The InChIKey is IOKLMBXYTORVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.C21H21FN4O2.C20H19FN4O3S.C20H22N4O2.C20H20N4O2.C20H18N4O2/c2*22-18-4-5-19-16(8-11-28-19)15(18)3-6-20-23-12-17(21-25-24-13-26(20)21)14-2-1-9-27-10-7-14;21-17-2-3-18-15(5-8-28-18)14(17)1-4-19-22-11-16(20-24-23-12-25(19)20)13-6-9-29(26,27)10-7-13;3*1-2-14(16-8-11-26-18(16)3-1)4-5-19-21-12-17(15-6-9-25-10-7-15)20-23-22-13-24(19)20/h4-5,12-14H,1-3,6-11H2;2,4-5,12-13H,1,3,6-11H2;2-3,6,11-12H,1,4-5,7-10H2;1-3,12-13,15H,4-11H2;1-3,6,12-13H,4-5,7-11H2;1-3,6,8,11-13H,4-5,7,9-10H2.

What are the key properties of 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide?

5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide has a molecular weight of 2222.54 g/mol, XLogP of 17.48, 24 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(oxepan-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;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-thiopyran 1,1-dioxide is sourced from PubChem (CID 158758886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).