5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide

C102H110F3N21O9S2 — CID 160530044

About 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide

5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide (PubChem CID 160530044) has the molecular formula C102H110F3N21O9S2 and a molecular weight of 1895.27 g/mol. Its IUPAC name is 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide.

Molecular Properties

• Compound Name: 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide
• PubChem CID: 160530044
• Molecular Formula: C102H110F3N21O9S2
• Molecular Weight: 1895.27 g/mol
• Exact Mass: 1893.82
• IUPAC Name: 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide
• SMILES: C1=C(c2cnc(CCc3cccc4occc34)n3cnnc23)CCCC1.CC1C=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)C1.CS(=O)(=O)N1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=S1(=O)CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.c1coc(CCc2ncc(C3CCCCC3)c3nncn23)c1
• InChI: InChI=1S/C23H25FN4O.C21H24FN5O3S.C21H20N4O.C20H21FN4O3S.C17H20N4O/c1-14-9-15(2)11-16(10-14)19-12-25-22(28-13-26-27-23(19)28)6-3-17-18-7-8-29-21(18)5-4-20(17)24;1-31(28,29)26-9-6-14(7-10-26)17-12-23-20(27-13-24-25-21(17)27)5-2-15-16-8-11-30-19(16)4-3-18(15)22;1-2-5-15(6-3-1)18-13-22-20(25-14-23-24-21(18)25)10-9-16-7-4-8-19-17(16)11-12-26-19;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;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/h4-5,10,12-15H,3,6-9,11H2,1-2H3;3-4,12-14H,2,5-11H2,1H3;4-5,7-8,11-14H,1-3,6,9-10H2;2-3,11-13H,1,4-10H2;4,7,10-13H,1-3,5-6,8-9H2
• InChIKey: QVKNXSCKICFOBH-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 340.89 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.27
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide?

The IUPAC name of 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide (CID 160530044) is 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide.

What is the SMILES notation for 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide?

The canonical SMILES for 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide is C1=C(c2cnc(CCc3cccc4occc34)n3cnnc23)CCCC1.CC1C=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)C1.CS(=O)(=O)N1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=S1(=O)CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.c1coc(CCc2ncc(C3CCCCC3)c3nncn23)c1.

What is the InChIKey of 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide?

The InChIKey is QVKNXSCKICFOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O.C21H24FN5O3S.C21H20N4O.C20H21FN4O3S.C17H20N4O/c1-14-9-15(2)11-16(10-14)19-12-25-22(28-13-26-27-23(19)28)6-3-17-18-7-8-29-21(18)5-4-20(17)24;1-31(28,29)26-9-6-14(7-10-26)17-12-23-20(27-13-24-25-21(17)27)5-2-15-16-8-11-30-19(16)4-3-18(15)22;1-2-5-15(6-3-1)18-13-22-20(25-14-23-24-21(18)25)10-9-16-7-4-8-19-17(16)11-12-26-19;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;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/h4-5,10,12-15H,3,6-9,11H2,1-2H3;3-4,12-14H,2,5-11H2,1H3;4-5,7-8,11-14H,1-3,6,9-10H2;2-3,11-13H,1,4-10H2;4,7,10-13H,1-3,5-6,8-9H2.

What are the key properties of 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide?

5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide has a molecular weight of 1895.27 g/mol, XLogP of 16.99, 21 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-benzofuran-4-yl)ethyl]-8-(cyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;8-cyclohexyl-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;8-(3,5-dimethylcyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonylpiperidin-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]thiane 1,1-dioxide is sourced from PubChem (CID 160530044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).