20923688 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 8 8 8 8 8 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 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 31 31 31 18 29 21 30 16 17 26 31 9 12 13 15 17 34 16 19 35 10 14 13 39 40 16 32 33 14 17 18 20 22 24 25 21 36 23 23 37 38 27 41 28 42 27 28 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 2.866 6.3301 5.1506 6.3301 5.106 5.9641 4.5981 6.7329 4.9641 4.6551 7.2242 6.5519 6.2731 5.4641 4.5981 6.1452 5.4641 3.732 6.3262 5.4641 5.4641 3.732 4.5981 5.3317 6.914 5.5127 4.9249 6.5072 2 6.3301 5.6938 6.9826 7.0659 4.0611 7.3495 6.001 3.1951 4.5981 7.6849 7.3531 4.9672 7.5306 4.3083 6.8717 1.69 1.4631 2.31 5.7101 6.3301 6.9501 6.1954 6.0582 5.1922 -4.0168 -6.0168 1.8491 -3.0168 6.2078 0.022 -3.0168 2.5536 0.022 -0.929 -1.238 0.831 -0.929 -1.5168 -4.0168 1.7446 -2.5168 -4.5168 3.4672 -4.5168 -5.5168 -5.5168 -6.0168 3.5717 4.2762 5.2942 4.4852 5.1897 -4.5168 -7.0168 7.0168 0.3851 1.1778 -2.7068 2.4888 -4.2068 -5.8268 -6.6368 -0.8232 -1.8445 3.0701 4.2114 4.55 5.6913 -3.9799 -4.8268 -5.0538 -7.0168 -7.6368 -7.0168 6.6524 7.5184 7.3812 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 13 15 15 18 19 19 20 21 22 24 25 26 26 9 13 10 14 14 18 20 22 24 25 21 23 23 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 603 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80000000000000000000000000000016000000030600000000000000001D000001E0018000000080CC1960633F692C80400AA0127727400820C0727B2001CD801AF7CC88E662AC4F1BB9530A876D41BD8E847F050030001400002000010000280000400002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxo-ethyl]triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-<I>N</I>-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-azanyl-N-(2,5-dimethoxyphenyl)-1-[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-N-(2,5-dimethoxyphenyl)-1-[2-keto-2-(p-anisidino)ethyl]triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N6O5/c1-29-13-6-4-12(5-7-13)22-17(27)11-26-19(21)18(24-25-26)20(28)23-15-10-14(30-2)8-9-16(15)31-3/h4-10H,11,21H2,1-3H3,(H,22,27)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CCFNVHFUGDJQHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.16516782 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N6O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)OC)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)OC)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 143 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.16516782 31 0 0 0 0 0 0 0 1 -1