56642904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 17 17 17 8 8 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 25 28 28 29 29 30 30 30 31 31 32 32 33 34 34 33 35 60 26 12 13 16 17 20 18 19 21 9 22 25 10 24 15 26 51 25 27 27 52 53 28 18 36 37 19 38 39 40 41 42 43 22 44 45 23 46 47 24 48 49 50 26 27 29 30 31 32 54 55 56 33 57 34 58 35 35 59 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 15 -1 11 28 29 30 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 3 4.732 0 7.3301 7.7267 9.2023 11.1586 6.9641 5.9641 5.6551 5.5981 7.9347 6.7322 5.3473 5.5981 9.5113 9.8714 10.4895 10.8496 8.2242 12.1368 7.2731 12.8059 6.4641 7.0686 6.4641 6.3255 4.732 4.732 3.866 3.866 5.5981 3.866 5.5981 4.732 9.4897 8.8974 9.3457 10.1037 11.0153 10.2572 10.8712 11.4636 7.8425 8.2566 12.6626 11.9045 12.3451 13.2208 13.2666 5.0611 4.9325 5.1558 4.176 3.3291 3.556 3.3291 6.135 6.135 1 1 0 5.308 5.5 11.0115 7.4867 7.9025 8.5388 8.5388 7.5878 5.5 10.0334 11.116 9.9946 4.5 8.4377 6.7435 8.6456 6.9514 7.2788 8.1104 7.5878 7.3673 7 9.5334 6 10.2025 4 3 4.5 2.5 2.5 1.5 1.5 1 9.0574 8.524 6.415 6.1687 8.9742 9.2205 6.3318 6.8652 6.7902 7.8979 8.439 8.6853 6.9524 6.9065 7.7821 5.81 10.4553 9.4049 5.0369 4.81 3.9631 2.81 2.81 1.19 5.308 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 9 10 12 13 22 25 29 29 31 32 33 34 12 13 9 22 10 24 25 27 24 27 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF000060000000000000000000000000162C000003C400000000000000001F000001E021C0000000C0AC19E2433B0937A0000AB03277276009204242715003F9A41B856DA8860FAC1DB10942188608882C889670480800E04000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethyl-1-piperazinyl)methyl]-4-triazolecarboxamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-amino-1,2,5-oxadiazol-3-yl)-<I>N</I>-[(<I>E</I>)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-azanyl-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,3-triazole-4-carboxamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-aminofurazan-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazino)methyl]triazole-4-carboxamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H24Cl2N10O2.ClH/c1-3-30-6-8-31(9-7-30)11-16-17(25-29-32(16)19-18(23)27-34-28-19)20(33)26-24-12(2)13-4-5-14(21)15(22)10-13;/h4-5,10H,3,6-9,11H2,1-2H3,(H2,23,27)(H,26,33);1H/b24-12+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGHGMWGMLJJOLJ-DFVQGABXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.122753 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25Cl3N10O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)NN=C(C)C4=CC(=C(C=C4)Cl)Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)N/N=C(\C)/C4=CC(=C(C=C4)Cl)Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.122753 35 0 0 0 1 1 0 0 2 -1