pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane

C48H48F8N10O5S2 — CID 158930987

About pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane

pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane (PubChem CID 158930987) has the molecular formula C48H48F8N10O5S2 and a molecular weight of 1061.09 g/mol. Its IUPAC name is pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane.

Molecular Properties

• Compound Name: pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane
• PubChem CID: 158930987
• Molecular Formula: C48H48F8N10O5S2
• Molecular Weight: 1061.09 g/mol
• Exact Mass: 1060.31
• IUPAC Name: pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane
• SMILES: COc1cc(/C=C2\OCCN3C2=NC(C)(C)N3c2ccc(OS(F)(F)F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NCN3c2ccc(S(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H26F3N5O3S.C23H22F5N5O2S/c1-17-15-31(16-29-17)21-10-5-18(13-22(21)34-4)14-23-24-30-25(2,3)33(32(24)11-12-35-23)19-6-8-20(9-7-19)36-37(26,27)28;1-16-13-31(14-29-16)20-8-3-17(11-21(20)34-2)12-22-23-30-15-33(32(23)9-10-35-22)18-4-6-19(7-5-18)36(24,25,26,27)28/h5-10,13-16H,11-12H2,1-4H3;3-8,11-14H,9-10,15H2,1-2H3/b23-14-;22-12-
• InChIKey: JJAYTBHHARGQHD-BBADTUJFSA-N
• XLogP: 12.50
• TPSA: 119.47 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.09
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane?

The IUPAC name of pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane (CID 158930987) is pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane.

What is the SMILES notation for pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane?

The canonical SMILES for pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane is COc1cc(/C=C2\OCCN3C2=NC(C)(C)N3c2ccc(OS(F)(F)F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\OCCN3C2=NCN3c2ccc(S(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane?

The InChIKey is JJAYTBHHARGQHD-BBADTUJFSA-N. The full InChI is InChI=1S/C25H26F3N5O3S.C23H22F5N5O2S/c1-17-15-31(16-29-17)21-10-5-18(13-22(21)34-4)14-23-24-30-25(2,3)33(32(24)11-12-35-23)19-6-8-20(9-7-19)36-37(26,27)28;1-16-13-31(14-29-16)20-8-3-17(11-21(20)34-2)12-22-23-30-15-33(32(23)9-10-35-22)18-4-6-19(7-5-18)36(24,25,26,27)28/h5-10,13-16H,11-12H2,1-4H3;3-8,11-14H,9-10,15H2,1-2H3/b23-14-;22-12-.

What are the key properties of pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane?

pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane has a molecular weight of 1061.09 g/mol, XLogP of 12.50, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for pentafluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-2H-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenyl]-λ6-sulfane;trifluoro-[4-[(8Z)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazin-3-yl]phenoxy]-λ4-sulfane is sourced from PubChem (CID 158930987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).