20923747 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 16 16 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 29 29 29 22 28 18 29 15 17 9 12 13 16 17 32 15 19 33 10 14 13 35 36 15 30 31 14 17 18 20 21 23 24 22 34 25 37 25 26 38 27 39 40 28 41 28 42 43 44 45 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 2 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 6.3301 5.106 2.866 5.1506 6.3301 5.9641 4.5981 6.7329 4.9641 4.6551 7.2242 6.5519 6.2731 5.4641 6.1452 4.5981 5.4641 3.732 6.3262 5.4641 3.732 5.4641 6.914 5.3317 4.5981 6.5072 4.9249 5.5127 2 6.9826 7.0659 4.0611 7.3495 6.001 7.6849 7.3531 3.1951 7.5306 4.9672 4.5981 6.8717 4.3083 1.69 1.4631 2.31 -6.1123 6.1123 -4.1123 1.7536 -3.1123 -0.0735 -3.1123 2.4581 -0.0735 -1.0245 -1.3335 0.7356 -1.0245 -1.6123 1.6491 -4.1123 -2.6123 -4.6123 3.3717 -4.6123 -5.6123 -5.6123 4.1807 3.4762 -6.1123 5.0942 4.3897 5.1988 -4.6123 0.2896 1.0823 -2.8023 2.3933 -4.3023 -0.9187 -1.94 -5.9223 4.1159 2.9746 -6.7323 5.5958 4.4546 -4.0754 -4.9223 -5.1492 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 13 16 16 18 19 19 20 21 22 23 24 26 27 9 13 10 14 14 18 20 21 23 24 22 25 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 578 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00006000000000000000000000000016000000030600000000000000001D000001E0218000000080EC1962633F692C80400AA0127727400820C0727B7001CD801AF7EC88E662AC5F3BB9530A874D413D8E8479040000000204000020010000040800004002000000000000000 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-(5-chloro-2-methoxy-phenyl)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-(5-chloro-2-methoxyphenyl)-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>-(5-chloro-2-methoxyphenyl)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-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(4-chlorophenyl)amino]-2-oxidanylidene-ethyl]-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-(5-chloro-2-methoxy-phenyl)triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16Cl2N6O3/c1-29-14-7-4-11(20)8-13(14)23-18(28)16-17(21)26(25-24-16)9-15(27)22-12-5-2-10(19)3-6-12/h2-8H,9,21H2,1H3,(H,22,27)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PAALXYAOIDLINS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.0660938 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16Cl2N6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 435.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)Cl)NC(=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 COC1=C(C=C(C=C1)Cl)NC(=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 2021.10.14 434.0660938 29 0 0 0 0 0 0 0 1 -1