53334962 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 53 54 17 8 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 6 1 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 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 13 13 14 15 15 15 18 18 19 19 20 21 21 22 23 24 24 25 25 26 27 27 28 29 30 30 30 31 31 31 32 32 32 28 20 30 16 17 22 31 23 32 9 12 13 17 18 38 11 16 19 39 14 14 15 16 33 34 17 35 36 37 20 21 22 25 24 23 40 27 26 26 41 28 42 43 29 44 29 45 46 47 48 49 50 51 52 53 54 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 53 54 6.9978 2.866 5.7776 6.3301 3.0197 6.3301 4.9641 4.5981 5.9641 4.1953 6.2731 4.6551 4.3763 5.4641 3.704 4.783 5.4641 4.5981 4.602 3.732 5.4641 4.0142 5.4641 3.732 5.5965 4.5981 4.421 6.0033 5.4155 2 2.4319 6.3301 3.8623 3.9456 3.5124 3.1144 3.8956 4.0611 3.5787 6.001 3.1951 5.961 4.5981 4.0565 5.6676 1.69 1.4631 2.31 2.9335 2.0675 1.9303 5.7101 6.3301 6.9501 5.451 -3.1555 2.7104 -2.1555 5.0329 -5.1555 0.8833 -2.1555 0.8833 3.4149 -0.0677 -0.0677 1.6923 -0.6555 -0.3768 2.6059 -1.6555 -3.1555 4.3284 -3.6555 -3.6555 5.1374 -4.6555 -4.6555 4.433 -5.1555 6.051 5.3465 6.1555 -3.6555 5.8419 -6.1555 2.039 1.2463 0.2129 -0.5684 -0.9664 -1.8455 3.3501 -3.3455 -4.9655 3.9314 -5.7755 6.5526 6.7219 -3.1186 -3.9655 -4.1925 6.2064 6.3435 5.4775 -6.1555 -6.7755 -6.1555 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 11 12 18 18 19 19 20 21 22 23 24 25 27 28 9 12 11 14 14 20 21 22 25 24 23 27 26 26 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 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 2 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 00000371E07BB80004000000000000000000000000016000000030600000000000000001D000001E0218000000080EC1962632C692C80400AA0125725400820C0427B70018D801BF7EC80E663AC5F3BB9531A866D419D8E947D050030001200002020010000240000404002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5-chloro-2-methoxy-anilino)-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-(5-chloro-2-methoxyanilino)-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-(5-chloro-2-methoxyanilino)-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-(5-chloro-2-methoxyanilino)-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-[(5-chloranyl-2-methoxy-phenyl)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-(5-chloro-2-methoxy-anilino)-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/C21H22ClN5O5/c1-12-20(21(29)24-16-10-14(30-2)6-8-18(16)32-4)25-26-27(12)11-19(28)23-15-9-13(22)5-7-17(15)31-3/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GRWMHLIKRNBDEP-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 2021.05.07 459.1309465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22ClN5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=NN1CC(=O)NC2=C(C=CC(=C2)Cl)OC)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=C(C=CC(=C2)Cl)OC)C(=O)NC3=C(C=CC(=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.1309465 32 0 0 0 0 0 0 0 1 -1