pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane

C26H28F5N5O2S — CID 123538276

IUPACpentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane
SMILESCOc1cc(C=C2CCCN3C2=NC(C)(C)N3c2ccc(OS(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28F5N5O2S/c1-18-16-34(17-32-18)23-12-7-19(15-24(23)37-4)14-20-6-5-13-35-25(20)33-26(2,3)36(35)21-8-10-22(11-9-21)38-39(27,28,29,30)31/h7-12,14-17H,5-6,13H2,1-4H3
InChIKeyXTTRFLQJFZDYLF-UHFFFAOYSA-N
MW569.60 g/mol
LogP7.83
Rot. Bonds6

About pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane

pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane (PubChem CID 123538276) has the molecular formula C26H28F5N5O2S and a molecular weight of 569.60 g/mol. Its IUPAC name is pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane
PubChem CID123538276
Molecular FormulaC26H28F5N5O2S
Molecular Weight569.60 g/mol
Exact Mass569.19
IUPAC Namepentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane
SMILESCOc1cc(C=C2CCCN3C2=NC(C)(C)N3c2ccc(OS(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28F5N5O2S/c1-18-16-34(17-32-18)23-12-7-19(15-24(23)37-4)14-20-6-5-13-35-25(20)33-26(2,3)36(35)21-8-10-22(11-9-21)38-39(27,28,29,30)31/h7-12,14-17H,5-6,13H2,1-4H3
InChIKeyXTTRFLQJFZDYLF-UHFFFAOYSA-N
XLogP7.83
TPSA55.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane with MolForge

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Related Compounds

[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75147485
[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-trimethylsilane;pentafluoro-[4-[(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,4,7,8,9-hexahydropyrido[1,2-b][1,2,4]triazepin-5-yl]phenoxy]-λ6-sulfane;pentafluoro-[4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane
CID 159754038
pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane
CID 123252416
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine
CID 67678724
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67678911
5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one
CID 77334681
[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane
CID 67678964
(9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one
CID 143987753
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3-pyridin-2-yl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 76798099
(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
CID 46201984
(4S)-4-[(4-fluorophenoxy)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123859186

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane (CID 123538276) is pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane is COc1cc(C=C2CCCN3C2=NC(C)(C)N3c2ccc(OS(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane?
The InChIKey is XTTRFLQJFZDYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N5O2S/c1-18-16-34(17-32-18)23-12-7-19(15-24(23)37-4)14-20-6-5-13-35-25(20)33-26(2,3)36(35)21-8-10-22(11-9-21)38-39(27,28,29,30)31/h7-12,14-17H,5-6,13H2,1-4H3.
What are the key properties of pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane?
pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane has a molecular weight of 569.60 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane is sourced from PubChem (CID 123538276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).