20923750 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 9 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 16 16 18 18 19 19 19 20 20 21 21 22 24 25 25 26 26 27 27 27 28 29 30 30 30 28 23 22 30 15 17 9 12 13 15 16 33 17 18 34 10 14 13 38 39 15 31 32 14 17 20 21 22 25 23 24 27 23 35 24 36 26 37 28 40 29 41 42 43 44 29 45 46 47 48 1 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 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 7.095 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 5.106 5.4641 4.5981 2 6.9826 7.0659 7.3495 4.0611 7.5306 4.9672 4.3083 7.6849 7.3531 6.001 3.1951 5.6724 4.8538 4.5396 4.5981 1.69 1.4631 2.31 -6.1123 5.9032 -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 6.1123 -5.6123 -6.1123 -4.6123 0.2896 1.0823 2.3933 -2.8023 4.1159 2.9746 4.4546 -0.9187 -1.94 -4.3023 -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 6 6 9 10 13 16 16 18 18 19 19 20 21 22 25 26 28 9 13 10 14 14 20 21 22 25 23 24 23 24 26 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 617 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB10004000000000000000000000000016000000030600000000000000001D000001F02180000000C0EC19E2E33F692C80400AA0327727400820C0727B7001CD801AF7EC88E662AC5F3BB9530A874D413D8E84790C0000E08200000020010001040000004002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-(3-fluoro-4-methyl-anilino)-2-oxo-ethyl]triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-<I>N</I>-(5-chloro-2-methoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(3-fluoranyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-(3-fluoro-4-methyl-anilino)-2-keto-ethyl]triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18ClFN6O3/c1-10-3-5-12(8-13(10)21)23-16(28)9-27-18(22)17(25-26-27)19(29)24-14-7-11(20)4-6-15(14)30-2/h3-8H,9,22H2,1-2H3,(H,23,28)(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XRNDFTIWROSLPW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.1112943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18ClFN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)N)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)N)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.1112943 30 0 0 0 0 0 0 0 1 -1