2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid

C200H222F9N58O16- — CID 159296733

IUPAC2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
SMILESCc1ccc(-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(C)n(Cc4cccc(C(=O)N5CCN(C)CC5)c4)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.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCOCC5)c4)n3)n2)cc1.Cc1nc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)nn1Cc1ccnc(N2CCN(C)CC2)c1.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H33N7O.C26H32N8O.C25H27N7O2.C25H28N6O.C24H27N7O.C23H26N8O.C22H24N8O.C22H23N7O2.3C2HF3O2/c1-19-28-24(26-30-29-25(35-26)21-9-11-22(12-10-21)27(2,3)4)31-34(19)18-20-7-6-8-23(17-20)33-15-13-32(5)14-16-33;1-18-28-24(25-29-23(31-35-25)20-6-8-21(9-7-20)26(2,3)4)30-34(18)17-19-10-11-27-22(16-19)33-14-12-32(5)13-15-33;1-17-7-9-20(10-8-17)22-27-24(34-29-22)23-26-18(2)32(28-23)16-19-5-4-6-21(15-19)25(33)31-13-11-30(3)12-14-31;1-17-7-9-21(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;1-16-4-6-19(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;1-15-3-5-18(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;1-15-3-5-18(6-4-15)20-25-22(31-27-20)21-24-16(2)29(26-21)14-17-7-8-23-19(13-17)28-9-11-30-12-10-28;3*3-2(4,5)1(6)7/h6-12,17H,13-16,18H2,1-5H3;6-11,16H,12-15,17H2,1-5H3;4-10,15H,11-14,16H2,1-3H3;4-10,15,18H,11-14,16H2,1-3H3;4-8,11,14,17H,9-10,12-13,15H2,1-3H3;4-9,14H,10-13,15H2,1-3H3;3-8,13,23H,9-12,14H2,1-2H3;3-8,13H,9-12,14H2,1-2H3;3*(H,6,7)/p-1
InChIKeyTURHITZLTYKJKL-UHFFFAOYSA-M
MW3865.35 g/mol
LogP27.25
Rot. Bonds40

About 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid

2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid (PubChem CID 159296733) has the molecular formula C200H222F9N58O16- and a molecular weight of 3865.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
PubChem CID159296733
Molecular FormulaC200H222F9N58O16-
Molecular Weight3865.35 g/mol
Exact Mass3862.82
IUPAC Name2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
SMILESCc1ccc(-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(C)n(Cc4cccc(C(=O)N5CCN(C)CC5)c4)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.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCOCC5)c4)n3)n2)cc1.Cc1nc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)nn1Cc1ccnc(N2CCN(C)CC2)c1.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H33N7O.C26H32N8O.C25H27N7O2.C25H28N6O.C24H27N7O.C23H26N8O.C22H24N8O.C22H23N7O2.3C2HF3O2/c1-19-28-24(26-30-29-25(35-26)21-9-11-22(12-10-21)27(2,3)4)31-34(19)18-20-7-6-8-23(17-20)33-15-13-32(5)14-16-33;1-18-28-24(25-29-23(31-35-25)20-6-8-21(9-7-20)26(2,3)4)30-34(18)17-19-10-11-27-22(16-19)33-14-12-32(5)13-15-33;1-17-7-9-20(10-8-17)22-27-24(34-29-22)23-26-18(2)32(28-23)16-19-5-4-6-21(15-19)25(33)31-13-11-30(3)12-14-31;1-17-7-9-21(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;1-16-4-6-19(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;1-15-3-5-18(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;1-15-3-5-18(6-4-15)20-25-22(31-27-20)21-24-16(2)29(26-21)14-17-7-8-23-19(13-17)28-9-11-30-12-10-28;3*3-2(4,5)1(6)7/h6-12,17H,13-16,18H2,1-5H3;6-11,16H,12-15,17H2,1-5H3;4-10,15H,11-14,16H2,1-3H3;4-10,15,18H,11-14,16H2,1-3H3;4-8,11,14,17H,9-10,12-13,15H2,1-3H3;4-9,14H,10-13,15H2,1-3H3;3-8,13,23H,9-12,14H2,1-2H3;3-8,13H,9-12,14H2,1-2H3;3*(H,6,7)/p-1
InChIKeyTURHITZLTYKJKL-UHFFFAOYSA-M
XLogP27.25
TPSA817.51 Ų
H-Bond Donors2
H-Bond Acceptors71
Rotatable Bonds40
Heavy Atoms283
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003865.35
LogP ≤ 527.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1071

Analyze 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid (CID 159296733) is 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid is 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(C)n(Cc4cccc(C(=O)N5CCN(C)CC5)c4)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.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCOCC5)c4)n3)n2)cc1.Cc1nc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)nn1Cc1ccnc(N2CCN(C)CC2)c1.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1.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 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?
The InChIKey is TURHITZLTYKJKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N7O.C26H32N8O.C25H27N7O2.C25H28N6O.C24H27N7O.C23H26N8O.C22H24N8O.C22H23N7O2.3C2HF3O2/c1-19-28-24(26-30-29-25(35-26)21-9-11-22(12-10-21)27(2,3)4)31-34(19)18-20-7-6-8-23(17-20)33-15-13-32(5)14-16-33;1-18-28-24(25-29-23(31-35-25)20-6-8-21(9-7-20)26(2,3)4)30-34(18)17-19-10-11-27-22(16-19)33-14-12-32(5)13-15-33;1-17-7-9-20(10-8-17)22-27-24(34-29-22)23-26-18(2)32(28-23)16-19-5-4-6-21(15-19)25(33)31-13-11-30(3)12-14-31;1-17-7-9-21(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;1-16-4-6-19(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;1-15-3-5-18(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;1-15-3-5-18(6-4-15)20-25-22(31-27-20)21-24-16(2)29(26-21)14-17-7-8-23-19(13-17)28-9-11-30-12-10-28;3*3-2(4,5)1(6)7/h6-12,17H,13-16,18H2,1-5H3;6-11,16H,12-15,17H2,1-5H3;4-10,15H,11-14,16H2,1-3H3;4-10,15,18H,11-14,16H2,1-3H3;4-8,11,14,17H,9-10,12-13,15H2,1-3H3;4-9,14H,10-13,15H2,1-3H3;3-8,13,23H,9-12,14H2,1-2H3;3-8,13H,9-12,14H2,1-2H3;3*(H,6,7)/p-1.
What are the key properties of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid?
2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid has a molecular weight of 3865.35 g/mol, XLogP of 27.25, 40 rotatable bonds, 2 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;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;bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159296733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).