5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid

C177H195F12N48O15- — CID 157405284

IUPAC5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
SMILESC.C.C.C.Cc1ccc(-c2nnc(-c3nc(C)n(Cc4cc[nH+]c(N5CCC(C)CC5)c4)n3)o2)cc1.Cc1ccc(-c2nnc(-c3nc(C)n(Cc4cccc(N5CCC(C)CC5)c4)n3)o2)cc1.Cc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCN(C)CC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCNCC5)c4)n3)n2)cc1.Cc1nc(-c2ccc(-c3ccccc3)o2)nn1Cc1ccnc(N2CCN(C)CC2)c1.Cc1nc(-c2nnc(-c3ccccc3)o2)nn1Cc1cc[nH+]c(N2CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H28N6O.2C24H27N7O.C24H26N6O.C23H26N8O.C23H18N6O.C22H24N8O.4C2HF3O2.4CH4/c1-17-7-9-21(10-8-17)24-27-28-25(32-24)23-26-19(3)31(29-23)16-20-5-4-6-22(15-20)30-13-11-18(2)12-14-30;1-16-4-6-20(7-5-16)23-27-28-24(32-23)22-26-18(3)31(29-22)15-19-8-11-25-21(14-19)30-12-9-17(2)10-13-30;1-17-26-21(23-28-27-22(32-23)19-7-5-4-6-8-19)29-31(17)16-18-9-12-25-20(15-18)30-13-10-24(2,3)11-14-30;1-18-26-24(22-9-8-21(31-22)20-6-4-3-5-7-20)27-30(18)17-19-10-11-25-23(16-19)29-14-12-28(2)13-15-29;1-16-4-6-19(7-5-16)21-26-23(32-28-21)22-25-17(2)31(27-22)15-18-8-9-24-20(14-18)30-12-10-29(3)11-13-30;1-16-9-11-18(12-10-16)20-26-23(30-28-20)21-25-22(19-8-5-13-24-14-19)29(27-21)15-17-6-3-2-4-7-17;1-15-3-5-18(6-4-15)20-26-22(31-28-20)21-25-16(2)30(27-21)14-17-7-8-24-19(13-17)29-11-9-23-10-12-29;4*3-2(4,5)1(6)7;;;;/h4-10,15,18H,11-14,16H2,1-3H3;4-8,11,14,17H,9-10,12-13,15H2,1-3H3;4-9,12,15H,10-11,13-14,16H2,1-3H3;3-11,16H,12-15,17H2,1-2H3;4-9,14H,10-13,15H2,1-3H3;2-14H,15H2,1H3;3-8,13,23H,9-12,14H2,1-2H3;4*(H,6,7);4*1H4/p-1
InChIKeyOHUWPLGFCNMZKO-UHFFFAOYSA-M
MW3462.80 g/mol
LogP26.87
Rot. Bonds35

About 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid

5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid (PubChem CID 157405284) has the molecular formula C177H195F12N48O15- and a molecular weight of 3462.80 g/mol. Its IUPAC name is 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
PubChem CID157405284
Molecular FormulaC177H195F12N48O15-
Molecular Weight3462.80 g/mol
Exact Mass3460.58
IUPAC Name5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
SMILESC.C.C.C.Cc1ccc(-c2nnc(-c3nc(C)n(Cc4cc[nH+]c(N5CCC(C)CC5)c4)n3)o2)cc1.Cc1ccc(-c2nnc(-c3nc(C)n(Cc4cccc(N5CCC(C)CC5)c4)n3)o2)cc1.Cc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCN(C)CC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCNCC5)c4)n3)n2)cc1.Cc1nc(-c2ccc(-c3ccccc3)o2)nn1Cc1ccnc(N2CCN(C)CC2)c1.Cc1nc(-c2nnc(-c3ccccc3)o2)nn1Cc1cc[nH+]c(N2CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H28N6O.2C24H27N7O.C24H26N6O.C23H26N8O.C23H18N6O.C22H24N8O.4C2HF3O2.4CH4/c1-17-7-9-21(10-8-17)24-27-28-25(32-24)23-26-19(3)31(29-23)16-20-5-4-6-22(15-20)30-13-11-18(2)12-14-30;1-16-4-6-20(7-5-16)23-27-28-24(32-23)22-26-18(3)31(29-22)15-19-8-11-25-21(14-19)30-12-9-17(2)10-13-30;1-17-26-21(23-28-27-22(32-23)19-7-5-4-6-8-19)29-31(17)16-18-9-12-25-20(15-18)30-13-10-24(2,3)11-14-30;1-18-26-24(22-9-8-21(31-22)20-6-4-3-5-7-20)27-30(18)17-19-10-11-25-23(16-19)29-14-12-28(2)13-15-29;1-16-4-6-19(7-5-16)21-26-23(32-28-21)22-25-17(2)31(27-22)15-18-8-9-24-20(14-18)30-12-10-29(3)11-13-30;1-16-9-11-18(12-10-16)20-26-23(30-28-20)21-25-22(19-8-5-13-24-14-19)29(27-21)15-17-6-3-2-4-7-17;1-15-3-5-18(6-4-15)20-26-22(31-28-20)21-25-16(2)30(27-21)14-17-7-8-24-19(13-17)29-11-9-23-10-12-29;4*3-2(4,5)1(6)7;;;;/h4-10,15,18H,11-14,16H2,1-3H3;4-8,11,14,17H,9-10,12-13,15H2,1-3H3;4-9,12,15H,10-11,13-14,16H2,1-3H3;3-11,16H,12-15,17H2,1-2H3;4-9,14H,10-13,15H2,1-3H3;2-14H,15H2,1H3;3-8,13,23H,9-12,14H2,1-2H3;4*(H,6,7);4*1H4/p-1
InChIKeyOHUWPLGFCNMZKO-UHFFFAOYSA-M
XLogP26.87
TPSA737.11 Ų
H-Bond Donors2
H-Bond Acceptors60
Rotatable Bonds35
Heavy Atoms252
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003462.80
LogP ≤ 526.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1060

Analyze 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid (CID 157405284) is 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid is C.C.C.C.Cc1ccc(-c2nnc(-c3nc(C)n(Cc4cc[nH+]c(N5CCC(C)CC5)c4)n3)o2)cc1.Cc1ccc(-c2nnc(-c3nc(C)n(Cc4cccc(N5CCC(C)CC5)c4)n3)o2)cc1.Cc1ccc(-c2noc(-c3nc(-c4cccnc4)n(Cc4ccccc4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCN(C)CC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCNCC5)c4)n3)n2)cc1.Cc1nc(-c2ccc(-c3ccccc3)o2)nn1Cc1ccnc(N2CCN(C)CC2)c1.Cc1nc(-c2nnc(-c3ccccc3)o2)nn1Cc1cc[nH+]c(N2CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?
The InChIKey is OHUWPLGFCNMZKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N6O.2C24H27N7O.C24H26N6O.C23H26N8O.C23H18N6O.C22H24N8O.4C2HF3O2.4CH4/c1-17-7-9-21(10-8-17)24-27-28-25(32-24)23-26-19(3)31(29-23)16-20-5-4-6-22(15-20)30-13-11-18(2)12-14-30;1-16-4-6-20(7-5-16)23-27-28-24(32-23)22-26-18(3)31(29-22)15-19-8-11-25-21(14-19)30-12-9-17(2)10-13-30;1-17-26-21(23-28-27-22(32-23)19-7-5-4-6-8-19)29-31(17)16-18-9-12-25-20(15-18)30-13-10-24(2,3)11-14-30;1-18-26-24(22-9-8-21(31-22)20-6-4-3-5-7-20)27-30(18)17-19-10-11-25-23(16-19)29-14-12-28(2)13-15-29;1-16-4-6-19(7-5-16)21-26-23(32-28-21)22-25-17(2)31(27-22)15-18-8-9-24-20(14-18)30-12-10-29(3)11-13-30;1-16-9-11-18(12-10-16)20-26-23(30-28-20)21-25-22(19-8-5-13-24-14-19)29(27-21)15-17-6-3-2-4-7-17;1-15-3-5-18(6-4-15)20-26-22(31-28-20)21-25-16(2)30(27-21)14-17-7-8-24-19(13-17)29-11-9-23-10-12-29;4*3-2(4,5)1(6)7;;;;/h4-10,15,18H,11-14,16H2,1-3H3;4-8,11,14,17H,9-10,12-13,15H2,1-3H3;4-9,12,15H,10-11,13-14,16H2,1-3H3;3-11,16H,12-15,17H2,1-2H3;4-9,14H,10-13,15H2,1-3H3;2-14H,15H2,1H3;3-8,13,23H,9-12,14H2,1-2H3;4*(H,6,7);4*1H4/p-1.
What are the key properties of 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?
5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid has a molecular weight of 3462.80 g/mol, XLogP of 26.87, 35 rotatable bonds, 2 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157405284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).