20923765 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 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 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 27 27 29 29 29 28 17 25 15 16 7 11 12 14 16 32 9 15 18 33 13 12 36 37 15 30 31 13 16 17 19 20 23 24 21 34 22 35 22 38 39 26 40 27 41 29 42 43 28 44 28 45 46 47 48 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 5.972 3.732 6.0166 7.1962 6.8301 5.4641 5.8301 7.599 5.5211 8.0902 7.4179 7.1391 6.3301 5.4641 7.0112 6.3301 4.5981 7.1922 6.3301 4.5981 6.3301 5.4641 6.1977 7.78 2.866 5.791 7.3733 6.3788 2 7.8486 7.9319 4.9272 8.2156 6.8671 4.0611 8.551 8.2191 6.8671 5.4641 5.8333 8.3966 2.4675 3.2646 5.1744 7.7377 2.31 1.4631 1.69 6.1123 -4.1123 1.7536 -3.1123 -0.0735 -3.1123 -0.0735 2.4581 -1.0245 -1.3335 0.7356 -1.0245 -1.6123 -4.1123 1.6491 -2.6123 -4.6123 3.3717 -4.6123 -5.6123 -5.6123 -6.1123 3.4762 4.1807 -4.6123 4.3897 5.0942 5.1988 -4.1123 0.2896 1.0823 -2.8023 2.3933 -4.3023 -5.9223 -0.9187 -1.94 -5.9223 -6.7323 2.9746 4.1159 -5.0872 -5.0872 4.4546 5.5958 -3.5754 -3.8023 -4.6492 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 9 12 14 14 17 18 18 19 20 21 23 24 26 27 7 12 9 13 13 17 19 20 23 24 21 22 22 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00004000000000000000000000000016000000030600000000000000001D000001E0218000000080EE1962633F692C80400AA0127727400820C0727B7001CD801AF7EC88E662AC5F3BB9738A8F4D413D8E8479040000000004000000010000000800000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2-(4-chloroanilino)-2-oxo-ethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2-(4-chloroanilino)-2-oxoethyl]-<I>N</I>-(2-ethoxyphenyl)triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-azanyl-1-[2-[(4-chlorophenyl)amino]-2-oxidanylidene-ethyl]-N-(2-ethoxyphenyl)-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2-(4-chloroanilino)-2-keto-ethyl]-N-o-phenetyl-triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19ClN6O3/c1-2-29-15-6-4-3-5-14(15)23-19(28)17-18(21)26(25-24-17)11-16(27)22-13-9-7-12(20)8-10-13/h3-10H,2,11,21H2,1H3,(H,22,27)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AGKQPARWVNMNFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.1207162 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19ClN6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=CC=C1NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=C(C=C3)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=CC=C1NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=C(C=C3)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.1207162 29 0 0 0 0 0 0 0 1 -1