(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine

C152H146F8N32O5S — CID 157448501

IUPAC(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine
SMILESCOc1cc(/C=C2\CCCN3C2=NCCN3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3c2CC3)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCC3)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCO3)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3cnsc23)cn1
InChIInChI=1S/C26H26FN5O.C26H26FN5.C25H24F3N5O.C25H23FN6O.C25H23FN6S.C25H24FN5O2/c1-18-16-30(17-29-18)24-9-4-19(23-10-14-33-25(23)24)15-20-3-2-12-32-26(20)28-11-13-31(32)22-7-5-21(27)6-8-22;1-18-16-30(17-29-18)25-11-4-19(23-9-10-24(23)25)15-20-3-2-13-32-26(20)28-12-14-31(32)22-7-5-21(27)6-8-22;1-16-14-31(15-30-16)22-6-5-17(11-23(22)34-2)10-18-4-3-8-33-25(18)29-7-9-32(33)19-12-20(26)24(28)21(27)13-19;2*1-17-15-30(16-28-17)23-9-4-18(22-14-29-33-24(22)23)13-19-3-2-11-32-25(19)27-10-12-31(32)21-7-5-20(26)6-8-21;1-17-14-29(15-28-17)22-9-4-18(23-24(22)33-16-32-23)13-19-3-2-11-31-25(19)27-10-12-30(31)21-7-5-20(26)6-8-21/h4-9,15-17H,2-3,10-14H2,1H3;4-8,11,15-17H,2-3,9-10,12-14H2,1H3;5-6,10-15H,3-4,7-9H2,1-2H3;2*4-9,13-16H,2-3,10-12H2,1H3;4-9,13-15H,2-3,10-12,16H2,1H3/b2*20-15+;18-10+;3*19-13+
InChIKeyBSMZVHRVMKZALD-PTOAFMMISA-N
MW2685.11 g/mol
LogP28.60
Rot. Bonds19

About (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine

(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine (PubChem CID 157448501) has the molecular formula C152H146F8N32O5S and a molecular weight of 2685.11 g/mol. Its IUPAC name is (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine.

Molecular Properties

Compound Name(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine
PubChem CID157448501
Molecular FormulaC152H146F8N32O5S
Molecular Weight2685.11 g/mol
Exact Mass2683.17
IUPAC Name(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine
SMILESCOc1cc(/C=C2\CCCN3C2=NCCN3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3c2CC3)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCC3)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCO3)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3cnsc23)cn1
InChIInChI=1S/C26H26FN5O.C26H26FN5.C25H24F3N5O.C25H23FN6O.C25H23FN6S.C25H24FN5O2/c1-18-16-30(17-29-18)24-9-4-19(23-10-14-33-25(23)24)15-20-3-2-12-32-26(20)28-11-13-31(32)22-7-5-21(27)6-8-22;1-18-16-30(17-29-18)25-11-4-19(23-9-10-24(23)25)15-20-3-2-13-32-26(20)28-12-14-31(32)22-7-5-21(27)6-8-22;1-16-14-31(15-30-16)22-6-5-17(11-23(22)34-2)10-18-4-3-8-33-25(18)29-7-9-32(33)19-12-20(26)24(28)21(27)13-19;2*1-17-15-30(16-28-17)23-9-4-18(22-14-29-33-24(22)23)13-19-3-2-11-32-25(19)27-10-12-31(32)21-7-5-20(26)6-8-21;1-17-14-29(15-28-17)22-9-4-18(23-24(22)33-16-32-23)13-19-3-2-11-31-25(19)27-10-12-30(31)21-7-5-20(26)6-8-21/h4-9,15-17H,2-3,10-14H2,1H3;4-8,11,15-17H,2-3,9-10,12-14H2,1H3;5-6,10-15H,3-4,7-9H2,1-2H3;2*4-9,13-16H,2-3,10-12H2,1H3;4-9,13-15H,2-3,10-12,16H2,1H3/b2*20-15+;18-10+;3*19-13+
InChIKeyBSMZVHRVMKZALD-PTOAFMMISA-N
XLogP28.60
TPSA295.80 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds19
Heavy Atoms198
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002685.11
LogP ≤ 528.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine?
The IUPAC name of (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine (CID 157448501) is (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine.
What is the SMILES notation for (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine?
The canonical SMILES for (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine is COc1cc(/C=C2\CCCN3C2=NCCN3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3c2CC3)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCC3)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCO3)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(/C=C3\CCCN4C3=NCCN4c3ccc(F)cc3)c3cnsc23)cn1.
What is the InChIKey of (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine?
The InChIKey is BSMZVHRVMKZALD-PTOAFMMISA-N. The full InChI is InChI=1S/C26H26FN5O.C26H26FN5.C25H24F3N5O.C25H23FN6O.C25H23FN6S.C25H24FN5O2/c1-18-16-30(17-29-18)24-9-4-19(23-10-14-33-25(23)24)15-20-3-2-12-32-26(20)28-11-13-31(32)22-7-5-21(27)6-8-22;1-18-16-30(17-29-18)25-11-4-19(23-9-10-24(23)25)15-20-3-2-13-32-26(20)28-12-14-31(32)22-7-5-21(27)6-8-22;1-16-14-31(15-30-16)22-6-5-17(11-23(22)34-2)10-18-4-3-8-33-25(18)29-7-9-32(33)19-12-20(26)24(28)21(27)13-19;2*1-17-15-30(16-28-17)23-9-4-18(22-14-29-33-24(22)23)13-19-3-2-11-32-25(19)27-10-12-31(32)21-7-5-20(26)6-8-21;1-17-14-29(15-28-17)22-9-4-18(23-24(22)33-16-32-23)13-19-3-2-11-31-25(19)27-10-12-30(31)21-7-5-20(26)6-8-21/h4-9,15-17H,2-3,10-14H2,1H3;4-8,11,15-17H,2-3,9-10,12-14H2,1H3;5-6,10-15H,3-4,7-9H2,1-2H3;2*4-9,13-16H,2-3,10-12H2,1H3;4-9,13-15H,2-3,10-12,16H2,1H3/b2*20-15+;18-10+;3*19-13+.
What are the key properties of (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine?
(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine has a molecular weight of 2685.11 g/mol, XLogP of 28.60, 19 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzothiazole;4-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,2-benzoxazole;(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine is sourced from PubChem (CID 157448501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).