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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane

C62H69F3N12O5S3 — CID 159234117

About 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane

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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane (PubChem CID 159234117) has the molecular formula C62H69F3N12O5S3 and a molecular weight of 1215.51 g/mol. Its IUPAC name is 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane.

Molecular Properties

• Compound Name: 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane
• PubChem CID: 159234117
• Molecular Formula: C62H69F3N12O5S3
• Molecular Weight: 1215.51 g/mol
• Exact Mass: 1214.46
• IUPAC Name: 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane
• SMILES: C.C.Fc1ccc2c(c1CCc1ncc(C3=CCSCC3)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3CCSCC3)c3nncn13)CCO2.O=S1(=O)CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C20H21FN4O3S.C20H21FN4OS.C20H19FN4OS.2CH4/c21-17-2-3-18-15(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;2*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;;/h2-3,11-13H,1,4-10H2;2-3,11-13H,1,4-10H2;2-3,6,11-12H,1,4-5,7-10H2;2*1H4
• InChIKey: KTGKEUROBOPMPL-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 191.07 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.51
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane?

The IUPAC name of 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane (CID 159234117) is 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane.

What is the SMILES notation for 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane?

The canonical SMILES for 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane is C.C.Fc1ccc2c(c1CCc1ncc(C3=CCSCC3)c3nncn13)CCO2.Fc1ccc2c(c1CCc1ncc(C3CCSCC3)c3nncn13)CCO2.O=S1(=O)CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane?

The InChIKey is KTGKEUROBOPMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S.C20H21FN4OS.C20H19FN4OS.2CH4/c21-17-2-3-18-15(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;2*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;;/h2-3,11-13H,1,4-10H2;2-3,11-13H,1,4-10H2;2-3,6,11-12H,1,4-5,7-10H2;2*1H4.

What are the key properties of 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane?

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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane has a molecular weight of 1215.51 g/mol, XLogP of 10.65, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(thian-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;methane is sourced from PubChem (CID 159234117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).