20853747 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 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 14 14 15 16 16 19 19 20 20 21 21 22 23 23 24 24 26 26 27 27 28 29 30 30 30 31 31 31 28 22 30 17 18 25 31 9 12 13 14 18 36 17 19 37 10 15 13 43 44 17 32 33 15 16 34 35 18 20 21 22 26 23 38 24 39 27 25 40 25 41 28 42 29 45 29 46 47 48 49 50 51 52 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 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 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 2.866 6.3301 7.2318 13.1989 6.3301 8.8141 4.5981 7.2437 7.9128 5.6915 5.4641 6.4347 9.2208 7.4128 10.2153 5.4641 7.8195 4.5981 10.8031 10.6221 3.732 11.7976 11.6166 12.2044 5.4641 3.732 5.4641 4.5981 2 13.6056 5.252 4.8535 9.264 8.6192 9.1785 4.0611 10.5509 10.2576 12.1621 11.8688 6.001 5.1019 5.8204 3.1951 4.5981 1.69 1.4631 2.31 14.172 13.8578 13.0392 -4.7329 -2.7329 -1.7329 3.1921 3.8193 0.2671 2.4876 -1.7329 -0.1396 0.6036 1.9308 -0.2329 1.2617 3.4012 1.4696 3.5057 -1.2329 2.3831 -2.7329 2.6967 4.4193 -3.2329 2.8012 4.5238 3.7148 -3.2329 -4.2329 -4.2329 -4.7329 -3.2329 4.7329 0.3498 -0.3405 4.0197 3.5512 1.9861 -1.4229 2.1303 4.9209 2.2997 5.0902 -2.9229 1.7392 2.5372 -4.5429 -5.3529 -2.6959 -3.5429 -3.7698 4.4807 5.2992 4.985 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 13 16 16 19 19 20 21 22 23 24 26 27 28 9 13 10 15 15 20 21 22 26 23 24 27 25 25 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 606 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80004000000000000000000000000016000000030600000000000000001D000001E02180000000C0EC19E2633F692C80400AA0327727400820C0727B7001CD881AF7EC88E662AC5F3BB9530A874D613D8E84790D0020E20200000020010004040000004002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2-(5-chloro-2-methoxy-anilino)-2-oxo-ethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-<I>N</I>-[(4-methoxyphenyl)methyl]triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-azanyl-1-[2-[(5-chloranyl-2-methoxy-phenyl)amino]-2-oxidanylidene-ethyl]-N-[(4-methoxyphenyl)methyl]-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-(5-chloro-2-methoxy-anilino)-2-keto-ethyl]-N-p-anisyl-triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21ClN6O4/c1-30-14-6-3-12(4-7-14)10-23-20(29)18-19(22)27(26-25-18)11-17(28)24-15-9-13(21)5-8-16(15)31-2/h3-9H,10-11,22H2,1-2H3,(H,23,29)(H,24,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QPOSCIYGODJDFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.1312809 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21ClN6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CNC(=O)C2=C(N(N=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CNC(=O)C2=C(N(N=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 133 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.1312809 31 0 0 0 0 0 0 0 1 -1