1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane

C122H121F14N27O9S2 — CID 161308118

IUPAC1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane
SMILESCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NC(=O)CN1c1cc(F)c(C)c(F)c1.CCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NCCC(=O)N1c1ccc(OS(F)(F)(F)(F)F)cc1.CCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NCCN1c1ccc(S(F)(F)(F)(F)F)cc1.Cc1cn(-c2ccc(/C=C/C3=NCC(=O)N(c4ccc(F)cc4)N3C)c3ocnc23)cn1.Cc1cn(-c2ccc(/C=C/C3=NCCN(c4ccc(F)cc4)N3)c3cnoc23)cn1
InChIInChI=1S/C26H28F5N5O3S.C26H27F2N5O2.C25H28F5N5OS.C23H19FN6O2.C22H19FN6O/c1-4-15-35-25(12-6-20-5-11-23(24(16-20)38-3)34-17-19(2)33-18-34)32-14-13-26(37)36(35)21-7-9-22(10-8-21)39-40(27,28,29,30)31;1-5-10-32-25(30-26(34)15-33(32)20-12-21(27)18(3)22(28)13-20)9-7-19-6-8-23(24(11-19)35-4)31-14-17(2)29-16-31;1-4-14-35-25(12-6-20-5-11-23(24(16-20)36-3)33-17-19(2)32-18-33)31-13-15-34(35)21-7-9-22(10-8-21)37(26,27,28,29)30;1-15-12-29(13-26-15)19-9-3-16(23-22(19)27-14-32-23)4-10-20-25-11-21(31)30(28(20)2)18-7-5-17(24)6-8-18;1-15-13-28(14-25-15)20-8-2-16(19-12-26-30-22(19)20)3-9-21-24-10-11-29(27-21)18-6-4-17(23)5-7-18/h5-12,16-18H,4,13-15H2,1-3H3;6-9,11-14,16H,5,10,15H2,1-4H3;5-12,16-18H,4,13-15H2,1-3H3;3-10,12-14H,11H2,1-2H3;2-9,12-14H,10-11H2,1H3,(H,24,27)/b12-6+;9-7+;12-6+;10-4+;9-3+
InChIKeyVINJTCWVAKEHHB-PSDLJORKSA-N
MW2439.60 g/mol
LogP27.19
Rot. Bonds32

About 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane

1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane (PubChem CID 161308118) has the molecular formula C122H121F14N27O9S2 and a molecular weight of 2439.60 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Name1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane
PubChem CID161308118
Molecular FormulaC122H121F14N27O9S2
Molecular Weight2439.60 g/mol
Exact Mass2437.91
IUPAC Name1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane
SMILESCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NC(=O)CN1c1cc(F)c(C)c(F)c1.CCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NCCC(=O)N1c1ccc(OS(F)(F)(F)(F)F)cc1.CCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NCCN1c1ccc(S(F)(F)(F)(F)F)cc1.Cc1cn(-c2ccc(/C=C/C3=NCC(=O)N(c4ccc(F)cc4)N3C)c3ocnc23)cn1.Cc1cn(-c2ccc(/C=C/C3=NCCN(c4ccc(F)cc4)N3)c3cnoc23)cn1
InChIInChI=1S/C26H28F5N5O3S.C26H27F2N5O2.C25H28F5N5OS.C23H19FN6O2.C22H19FN6O/c1-4-15-35-25(12-6-20-5-11-23(24(16-20)38-3)34-17-19(2)33-18-34)32-14-13-26(37)36(35)21-7-9-22(10-8-21)39-40(27,28,29,30)31;1-5-10-32-25(30-26(34)15-33(32)20-12-21(27)18(3)22(28)13-20)9-7-19-6-8-23(24(11-19)35-4)31-14-17(2)29-16-31;1-4-14-35-25(12-6-20-5-11-23(24(16-20)36-3)33-17-19(2)32-18-33)31-13-15-34(35)21-7-9-22(10-8-21)37(26,27,28,29)30;1-15-12-29(13-26-15)19-9-3-16(23-22(19)27-14-32-23)4-10-20-25-11-21(31)30(28(20)2)18-7-5-17(24)6-8-18;1-15-13-28(14-25-15)20-8-2-16(19-12-26-30-22(19)20)3-9-21-24-10-11-29(27-21)18-6-4-17(23)5-7-18/h5-12,16-18H,4,13-15H2,1-3H3;6-9,11-14,16H,5,10,15H2,1-4H3;5-12,16-18H,4,13-15H2,1-3H3;3-10,12-14H,11H2,1-2H3;2-9,12-14H,10-11H2,1H3,(H,24,27)/b12-6+;9-7+;12-6+;10-4+;9-3+
InChIKeyVINJTCWVAKEHHB-PSDLJORKSA-N
XLogP27.19
TPSA332.28 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds32
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002439.60
LogP ≤ 527.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Analyze 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane with MolForge

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Launch Full Analysis

Related Compounds

(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-lambda6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-lambda6-sulfane;trimethyl-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane
CID 157245466
[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;(10Z)-5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazepine;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;7-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-4-(4-methylimidazol-1-yl)-1,3-benzoxazole;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]-lambda6-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]-lambda6-sulfane
CID 159024730
(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-lambda6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-lambda6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane
CID 159446200

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane?
The IUPAC name of 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane (CID 161308118) is 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane.
What is the SMILES notation for 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane?
The canonical SMILES for 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane is CCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NC(=O)CN1c1cc(F)c(C)c(F)c1.CCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NCCC(=O)N1c1ccc(OS(F)(F)(F)(F)F)cc1.CCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NCCN1c1ccc(S(F)(F)(F)(F)F)cc1.Cc1cn(-c2ccc(/C=C/C3=NCC(=O)N(c4ccc(F)cc4)N3C)c3ocnc23)cn1.Cc1cn(-c2ccc(/C=C/C3=NCCN(c4ccc(F)cc4)N3)c3cnoc23)cn1.
What is the InChIKey of 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane?
The InChIKey is VINJTCWVAKEHHB-PSDLJORKSA-N. The full InChI is InChI=1S/C26H28F5N5O3S.C26H27F2N5O2.C25H28F5N5OS.C23H19FN6O2.C22H19FN6O/c1-4-15-35-25(12-6-20-5-11-23(24(16-20)38-3)34-17-19(2)33-18-34)32-14-13-26(37)36(35)21-7-9-22(10-8-21)39-40(27,28,29,30)31;1-5-10-32-25(30-26(34)15-33(32)20-12-21(27)18(3)22(28)13-20)9-7-19-6-8-23(24(11-19)35-4)31-14-17(2)29-16-31;1-4-14-35-25(12-6-20-5-11-23(24(16-20)36-3)33-17-19(2)32-18-33)31-13-15-34(35)21-7-9-22(10-8-21)37(26,27,28,29)30;1-15-12-29(13-26-15)19-9-3-16(23-22(19)27-14-32-23)4-10-20-25-11-21(31)30(28(20)2)18-7-5-17(24)6-8-18;1-15-13-28(14-25-15)20-8-2-16(19-12-26-30-22(19)20)3-9-21-24-10-11-29(27-21)18-6-4-17(23)5-7-18/h5-12,16-18H,4,13-15H2,1-3H3;6-9,11-14,16H,5,10,15H2,1-4H3;5-12,16-18H,4,13-15H2,1-3H3;3-10,12-14H,11H2,1-2H3;2-9,12-14H,10-11H2,1H3,(H,24,27)/b12-6+;9-7+;12-6+;10-4+;9-3+.
What are the key properties of 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane?
1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane has a molecular weight of 2439.60 g/mol, XLogP of 27.19, 32 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-methylphenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-6H-1,2,4-triazin-5-one;4-[(E)-2-[1-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-triazin-3-yl]ethenyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;1-(4-fluorophenyl)-2-methyl-3-[(E)-2-[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]ethenyl]-5H-1,2,4-triazin-6-one;3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-2-propyl-5,6-dihydro-1,2,4-triazepin-7-one;pentafluoro-[4-[3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-2-propyl-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 161308118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).