20923744 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 17 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 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 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 13 15 15 17 17 18 18 18 19 19 20 20 21 22 23 24 24 25 25 26 27 27 27 28 29 29 29 26 21 29 14 16 8 11 12 14 15 32 16 17 33 9 13 12 39 40 14 30 31 13 16 19 20 21 24 22 23 27 22 34 23 35 25 36 37 26 38 28 41 28 42 43 44 45 46 47 48 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 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 6.3301 2.866 5.1506 6.3301 5.9641 6.7329 4.5981 4.9641 4.6551 7.2242 6.5519 6.2731 5.4641 6.1452 6.3262 5.4641 4.5981 5.5127 6.914 5.3317 3.732 6.5072 4.9249 5.4641 3.732 5.4641 5.106 4.5981 2 6.9826 7.0659 7.3495 4.0611 7.5306 4.9672 6.8717 4.3083 6.001 7.6849 7.3531 3.1951 5.6724 4.8538 4.5396 4.5981 1.69 1.4631 2.31 -6.1123 -4.1123 1.7536 -3.1123 -0.0735 2.4581 -3.1123 -0.0735 -1.0245 -1.3335 0.7356 -1.0245 -1.6123 1.6491 3.3717 -2.6123 -4.1123 5.1988 4.1807 3.4762 -4.6123 5.0942 4.3897 -4.6123 -5.6123 -5.6123 6.1123 -6.1123 -4.6123 0.2896 1.0823 2.3933 -2.8023 4.1159 2.9746 5.5958 4.4546 -4.3023 -0.9187 -1.94 -5.9223 6.3645 6.6787 5.8601 -6.7323 -4.0754 -4.9223 -5.1492 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 9 12 15 15 17 17 18 18 19 20 21 24 25 26 8 12 9 13 13 19 20 21 24 22 23 22 23 25 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 574 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00004000000000000000000000000016000000030600000000000000001D000001E02180000000C0EC19E2633F692C80400AA0327727400820C0727B7001CD801AF7EC88E662AC5F3BB9530A874D413D8E84790C0000E08200000020010001040000004002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-(4-methylanilino)-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-(5-chloro-2-methoxyphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-<I>N</I>-(5-chloro-2-methoxyphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(4-methylphenyl)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-(5-chloro-2-methoxy-phenyl)-1-[2-keto-2-(p-toluidino)ethyl]triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19ClN6O3/c1-11-3-6-13(7-4-11)22-16(27)10-26-18(21)17(24-25-26)19(28)23-14-9-12(20)5-8-15(14)29-2/h3-9H,10,21H2,1-2H3,(H,22,27)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UOFWIGDHYABKTC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.1207162 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19ClN6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.1207162 29 0 0 0 0 0 0 0 1 -1