(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane

C82H80F7N15O5S — CID 160555895

About (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane

(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane (PubChem CID 160555895) has the molecular formula C82H80F7N15O5S and a molecular weight of 1520.69 g/mol. Its IUPAC name is (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane.

Molecular Properties

• Compound Name: (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane
• PubChem CID: 160555895
• Molecular Formula: C82H80F7N15O5S
• Molecular Weight: 1520.69 g/mol
• Exact Mass: 1519.61
• IUPAC Name: (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane
• SMILES: COc1cc(/C=C2\CCCN3C2=NC(c2ccccc2)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NCN3c2ccc(S(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NC3(CCOCC3)N4c3ccc(F)cc3)c3c2OCO3)cn1
• InChI: InChI=1S/C30H28FN5O.C28H28FN5O3.C24H24F5N5OS/c1-21-19-34(20-32-21)27-15-10-22(18-28(27)37-2)17-24-9-6-16-35-29(24)33-30(23-7-4-3-5-8-23)36(35)26-13-11-25(31)12-14-26;1-19-16-32(17-30-19)24-9-4-20(25-26(24)37-18-36-25)15-21-3-2-12-33-27(21)31-28(10-13-35-14-11-28)34(33)23-7-5-22(29)6-8-23;1-17-14-32(15-30-17)22-10-5-18(13-23(22)35-2)12-19-4-3-11-33-24(19)31-16-34(33)20-6-8-21(9-7-20)36(25,26,27,28)29/h3-5,7-8,10-15,17-20,30H,6,9,16H2,1-2H3;4-9,15-17H,2-3,10-14,18H2,1H3;5-10,12-15H,3-4,11,16H2,1-2H3/b24-17+;21-15+;19-12+
• InChIKey: QYRHGWMOMOCWFP-FCGMRASHSA-N
• XLogP: 18.33
• TPSA: 156.13 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.69
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane?

The IUPAC name of (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane (CID 160555895) is (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane.

What is the SMILES notation for (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane?

The canonical SMILES for (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane is COc1cc(/C=C2\CCCN3C2=NC(c2ccccc2)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NCN3c2ccc(S(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NC3(CCOCC3)N4c3ccc(F)cc3)c3c2OCO3)cn1.

What is the InChIKey of (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane?

The InChIKey is QYRHGWMOMOCWFP-FCGMRASHSA-N. The full InChI is InChI=1S/C30H28FN5O.C28H28FN5O3.C24H24F5N5OS/c1-21-19-34(20-32-21)27-15-10-22(18-28(27)37-2)17-24-9-6-16-35-29(24)33-30(23-7-4-3-5-8-23)36(35)26-13-11-25(31)12-14-26;1-19-16-32(17-30-19)24-9-4-20(25-26(24)37-18-36-25)15-21-3-2-12-33-27(21)31-28(10-13-35-14-11-28)34(33)23-7-5-22(29)6-8-23;1-17-14-32(15-30-17)22-10-5-18(13-23(22)35-2)12-19-4-3-11-33-24(19)31-16-34(33)20-6-8-21(9-7-20)36(25,26,27,28)29/h3-5,7-8,10-15,17-20,30H,6,9,16H2,1-2H3;4-9,15-17H,2-3,10-14,18H2,1H3;5-10,12-15H,3-4,11,16H2,1-2H3/b24-17+;21-15+;19-12+.

What are the key properties of (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane?

(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane has a molecular weight of 1520.69 g/mol, XLogP of 18.33, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8E)-3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane];pentafluoro-[4-[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 160555895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).