2134775 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 17 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 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 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 29 30 30 30 27 19 29 15 16 24 30 9 12 13 15 18 33 16 17 34 10 14 13 36 37 15 31 32 14 16 19 20 21 22 23 27 35 25 38 26 39 28 40 25 26 41 42 28 43 44 45 46 47 48 49 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 2 1 1 2 1 1 1 2 1 2 1 2 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 6.3301 2.866 5.1506 6.3301 5.106 5.9641 6.7329 4.5981 4.9641 4.6551 7.2242 6.5519 6.2731 5.4641 6.1452 5.4641 4.5981 6.3262 3.732 5.4641 6.914 5.3317 3.732 5.5127 6.5072 4.9249 5.4641 4.5981 2 5.6938 6.9826 7.0659 7.3495 4.0611 6.001 7.6849 7.3531 7.5306 4.9672 3.1951 6.8717 4.3083 4.5981 1.69 1.4631 2.31 6.1954 6.0582 5.1922 -6.5168 -4.5168 1.3491 -3.5168 5.7078 -0.478 2.0536 -3.5168 -0.478 -1.429 -1.738 0.331 -1.429 -2.0168 1.2446 -3.0168 -4.5168 2.9672 -5.0168 -5.0168 3.7762 3.0717 -6.0168 4.7942 4.6897 3.9852 -6.0168 -6.5168 -5.0168 6.5168 -0.1149 0.6777 1.9888 -3.2068 -4.7068 -1.3232 -2.3445 3.7114 2.5701 -6.3268 5.1913 4.05 -7.1368 -4.4799 -5.3268 -5.5538 6.1524 7.0184 6.8812 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 13 17 17 18 18 19 20 21 22 23 24 24 27 9 13 10 14 14 19 20 21 22 23 27 25 26 28 25 26 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 591 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80004000000000000000000000000016000000030600000000000000001D000001E0218000000080EC1962633F692C80400AA0127727400820C0727B7001CD801AF7EC88E662AC5F3BB9530A874D413D8E847B0400000006000000200100000C0000004002000000000000000 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-(4-methoxyanilino)-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-(4-methoxyanilino)-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-(4-methoxyanilino)-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-(4-methoxyanilino)-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-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-keto-2-(p-anisidino)ethyl]triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19ClN6O4/c1-29-13-6-4-12(5-7-13)22-16(27)10-26-18(21)17(24-25-26)19(28)23-14-9-11(20)3-8-15(14)30-2/h3-9H,10,21H2,1-2H3,(H,22,27)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LISJQYGYHMNTIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.1156308 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19ClN6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=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 2021.05.07 COC1=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 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.1156308 30 0 0 0 0 0 0 0 1 -1