16798674 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 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 6 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 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 16 16 17 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 27 28 29 30 30 30 31 31 31 28 17 27 15 21 31 18 9 12 13 15 16 34 18 19 35 10 14 13 38 39 15 32 33 14 18 17 20 22 21 23 24 36 26 25 37 28 40 25 41 42 29 43 30 44 45 29 46 47 48 49 50 51 52 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 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 6.3301 7.9085 5.1506 2.866 6.3301 5.9641 6.7329 4.5981 4.9641 4.6551 7.2242 6.5519 6.2731 5.4641 6.1452 6.3262 6.914 5.4641 4.5981 5.3317 3.732 6.5072 5.4641 4.9249 5.5127 3.732 8.4963 5.4641 4.5981 9.4908 2 6.9826 7.0659 7.3495 4.0611 4.9672 6.8717 7.6849 7.3531 6.001 4.3083 5.2606 3.1951 8.6672 7.939 4.5981 9.426 10.1074 9.5556 1.69 1.4631 2.31 -5.6555 4.5329 2.2104 -3.6555 -2.6555 0.3833 2.9149 -2.6555 0.3833 -0.5677 -0.8768 1.1923 -0.5677 -1.1555 2.1059 3.8284 4.6374 -2.1555 -3.6555 3.933 -4.1555 5.551 -4.1555 4.8465 5.6555 -5.1555 5.3419 -5.1555 -5.6555 5.2374 -4.1555 0.7463 1.539 2.8501 -2.3455 3.4314 6.0526 -0.4619 -1.4832 -3.8455 4.9113 6.2219 -5.4655 5.9379 5.6137 -6.2755 4.6208 5.1726 5.854 -3.6186 -4.4655 -4.6925 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 13 16 16 17 19 19 20 21 22 23 24 26 28 9 13 10 14 14 17 20 22 21 23 24 26 25 28 25 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 614 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80004000000000000000000000000016000000030600000000000000001D000001E0218000000080EE1962633F692C80400AA0127727400820C0727B7001CD801AF7EC88E662AC5F3BB9738A8F4D413D8E8479040000000200000020010000040000004002000000000000000 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-(2-ethoxyanilino)-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-(2-ethoxyanilino)-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-(2-ethoxyanilino)-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-(2-ethoxyanilino)-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-[(2-ethoxyphenyl)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-(o-phenetidino)ethyl]triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21ClN6O4/c1-3-31-16-7-5-4-6-13(16)23-17(28)11-27-19(22)18(25-26-27)20(29)24-14-10-12(21)8-9-15(14)30-2/h4-10H,3,11,22H2,1-2H3,(H,23,28)(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UJRHRXIRFYPACT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.1312809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21ClN6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1NC(=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 CCOC1=CC=CC=C1NC(=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 2021.05.07 444.1312809 31 0 0 0 0 0 0 0 1 -1