20923743 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 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 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 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 26 27 28 29 29 29 30 30 30 25 19 29 15 16 23 30 9 12 13 15 18 33 16 17 34 10 14 13 37 38 15 31 32 14 16 19 21 20 22 24 23 35 25 36 26 39 27 28 40 28 27 41 42 43 44 45 46 47 48 49 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 2 1 2 1 1 1 1 2 1 2 1 2 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 6.3301 2.866 5.1506 6.3301 7.095 5.9641 6.7329 4.5981 4.9641 4.6551 7.2242 6.5519 6.2731 5.4641 6.1452 5.4641 4.5981 6.3262 3.732 6.914 5.4641 5.3317 6.5072 3.732 5.4641 4.9249 5.5127 4.5981 2 6.6883 6.9826 7.0659 7.3495 4.0611 7.5306 6.001 7.6849 7.3531 4.9672 3.1951 4.3083 5.2606 4.5981 1.69 1.4631 2.31 7.2547 6.4361 6.1219 -6.4646 -4.4646 1.4014 -3.4646 5.551 -0.4257 2.1059 -3.4646 -0.4257 -1.3768 -1.6858 0.3833 -1.3768 -1.9646 1.2969 -2.9646 -4.4646 3.0194 -4.9646 3.8284 -4.9646 3.1239 4.742 -5.9646 -5.9646 4.0375 4.8465 -6.4646 -4.9646 6.4646 -0.0627 0.73 2.0411 -3.1546 3.7636 -4.6546 -1.2709 -2.2922 2.6224 -6.2745 4.1023 5.4129 -7.0846 -4.4276 -5.2745 -5.5015 6.7167 7.0309 6.2124 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 13 17 17 18 18 19 20 21 22 23 24 25 26 9 13 10 14 14 19 21 20 22 24 23 25 26 27 28 28 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 599 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80004000000000000000000000000016000000030600000000000000001D000001E0218000000080EC1962633F692C80400AA0127727400820C0727B7001CD801AF7EC88E662AC5F3BB9530A876D41BD8E8479050030000200002020010000040000404002000000000000000 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-(3-methoxyanilino)-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-(3-methoxyanilino)-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-(3-methoxyanilino)-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-(3-methoxyanilino)-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-[(3-methoxyphenyl)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-(m-anisidino)ethyl]triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19ClN6O4/c1-29-13-5-3-4-12(9-13)22-16(27)10-26-18(21)17(24-25-26)19(28)23-14-8-11(20)6-7-15(14)30-2/h3-9H,10,21H2,1-2H3,(H,22,27)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXTGYVZLMCZMQO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.1156308 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19ClN6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=CC=C3)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=CC=C3)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 2021.05.07 430.1156308 30 0 0 0 0 0 0 0 1 -1