53335014 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 17 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 18 19 19 20 20 21 22 22 23 24 24 25 25 26 27 27 28 29 29 29 30 30 30 26 18 29 15 21 30 17 8 11 12 15 16 36 9 13 17 20 38 13 14 17 31 32 15 33 34 35 18 19 22 21 37 24 25 23 23 39 40 26 41 27 42 28 28 43 44 45 46 47 48 49 50 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 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 3.8332 2.866 6.3301 6.3301 5.7776 4.9641 4.5981 5.9641 6.2731 4.1953 4.6551 4.3763 5.4641 3.704 5.4641 4.5981 4.783 3.732 5.4641 4.602 5.4641 3.732 4.5981 4.0142 5.5965 4.421 6.0033 5.4155 2 6.3301 3.8623 3.9456 3.5124 3.1144 3.8956 4.0611 6.001 3.5787 3.1951 4.5981 3.3976 5.961 6.6199 5.6676 1.69 1.4631 2.31 5.7101 6.3301 6.9501 6.5078 -3.5078 -2.5078 -5.5078 2.3582 0.5311 -2.5078 0.5311 -0.42 3.0626 -0.42 1.3401 -1.0078 -0.729 -2.0078 -3.5078 2.2536 -4.0078 -4.0078 3.9762 -5.0078 -5.0078 -5.5078 4.7852 4.0807 5.6988 4.9943 5.8033 -4.0078 -6.5078 1.6868 0.8941 -0.1394 -0.9206 -1.3187 -2.1978 -3.6978 2.9978 -5.3178 -6.1278 4.7204 3.5791 5.0591 6.3697 -3.4708 -4.3178 -4.5447 -6.5078 -7.1278 -6.5078 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 9 11 16 16 18 19 20 20 21 22 24 25 26 27 8 11 9 13 13 18 19 22 21 24 25 23 23 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07BB80004000000000000000000000000016000000030600000000000000001D000001E0218000000080EC1962632C692C80400AA0125725400820C0427B70018D801BF7EC80E663AC5F3BB9531A866D419D8E947D050030001000002020010000200000404002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3-chloroanilino)-2-oxo-ethyl]-N-(2,5-dimethoxyphenyl)-5-methyl-triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3-chloroanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3-chloroanilino)-2-oxoethyl]-<I>N</I>-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3-chloroanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3-chlorophenyl)amino]-2-oxidanylidene-ethyl]-N-(2,5-dimethoxyphenyl)-5-methyl-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3-chloroanilino)-2-keto-ethyl]-N-(2,5-dimethoxyphenyl)-5-methyl-triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20ClN5O4/c1-12-19(20(28)23-16-10-15(29-2)7-8-17(16)30-3)24-25-26(12)11-18(27)22-14-6-4-5-13(21)9-14/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYDBOVMADIRUOZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.1203818 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20ClN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=NN1CC(=O)NC2=CC(=CC=C2)Cl)C(=O)NC3=C(C=CC(=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=NN1CC(=O)NC2=CC(=CC=C2)Cl)C(=O)NC3=C(C=CC(=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.1203818 30 0 0 0 0 0 0 0 1 -1