46495079 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 8 8 8 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 2 3 3 4 4 4 5 6 7 7 7 8 9 10 11 11 11 12 12 13 13 14 15 16 16 17 17 19 19 20 20 21 21 21 22 24 25 25 26 26 27 27 28 29 30 30 30 31 31 31 9 10 18 27 31 5 12 15 6 14 8 18 37 22 15 23 23 45 46 13 14 16 17 18 23 19 32 20 33 24 34 24 35 22 25 26 30 36 28 38 29 39 28 29 40 41 42 43 44 47 48 49 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 -1 7 22 21 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 6.9949 5.4641 2.866 5.0981 4.0981 3.7891 3.732 3.732 6.6859 6.1859 4.4258 5.4071 6.3582 4.5981 5.6859 7.1013 6.5661 4.5981 8.0524 7.5171 2.866 2.866 5.3768 8.2603 2 3.732 2.866 2 3.732 2 2 6.9724 6.1053 8.5131 7.646 8.8499 3.1951 1.4631 4.269 1.4631 4.269 2.31 1.4631 1.69 4.2969 3.965 1.69 1.4631 2.31 4.9417 0.1428 -5.3572 3.1816 3.1816 2.2306 0.1428 -0.8572 3.9907 5.5295 5.2507 2.2306 1.9216 1.6428 3.9907 2.5907 0.9434 0.6428 2.2817 0.6344 -2.3572 -1.3572 4.9417 1.3035 -2.8572 -2.8572 -4.3572 -3.8572 -3.8572 -0.8572 -5.8572 3.1972 0.5286 2.6965 0.028 1.112 0.4528 -2.5472 -2.5472 -4.1672 -4.1672 -0.3203 -0.5472 -1.3941 5.8572 4.8359 -5.3203 -6.1672 -6.3941 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 9 10 12 13 13 15 16 17 19 20 21 21 25 26 27 27 9 10 5 12 6 14 15 23 14 16 17 23 19 20 24 24 25 26 28 29 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 636 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BF000000000000000000000000000000162C0000030600000000000000001F400001E001C0000000C0C819E0233B6927A0400AB0327727600920C242730003F9821B65CDA8C66FAC4F91B9431A864C893C8E96798C8808E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyl-triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyl-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-amino-1,2,5-oxadiazol-3-yl)-<I>N</I>-[(<I>E</I>)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-azanyl-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyl-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-aminofurazan-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyl-triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18N8O3/c1-12(13-8-10-15(30-2)11-9-13)22-24-20(29)16-17(14-6-4-3-5-7-14)28(27-23-16)19-18(21)25-31-26-19/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b22-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WBEJUIIUYNERAB-WSDLNYQXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.15018647 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18N8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=NNC(=O)C1=C(N(N=N1)C2=NON=C2N)C3=CC=CC=C3)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=N\NC(=O)C1=C(N(N=N1)C2=NON=C2N)C3=CC=CC=C3)/C4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 146 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.15018647 31 0 0 0 1 1 0 0 1 -1