20923692 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 17 8 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 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 15 16 16 19 19 20 21 21 22 23 23 24 24 25 25 26 27 27 29 30 30 30 31 31 31 32 32 32 28 20 30 22 31 17 18 27 32 10 13 14 16 18 35 17 19 36 11 15 14 39 40 17 33 34 15 18 20 21 24 25 23 22 37 26 26 38 28 41 29 42 43 28 29 44 45 46 47 48 49 50 51 52 53 1 1 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 2 1 1 2 1 1 1 2 1 1 2 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 7.095 2.866 6.3301 5.1506 6.3301 5.106 5.9641 4.5981 6.7329 4.9641 4.6551 7.2242 6.5519 6.2731 5.4641 4.5981 6.1452 5.4641 6.3262 3.732 5.4641 5.4641 3.732 6.914 5.3317 4.5981 5.5127 6.5072 4.9249 2 6.3301 4.1115 6.9826 7.0659 4.0611 7.3495 6.001 3.1951 7.6849 7.3531 7.5306 4.9672 4.5981 4.3083 1.69 1.4631 2.31 5.7101 6.3301 6.9501 4.1763 3.4949 4.0467 6.351 -3.6646 -5.6646 2.2014 -2.6646 6.56 0.3743 -2.6646 2.9059 0.3743 -0.5768 -0.8858 1.1833 -0.5768 -1.1646 -3.6646 2.0968 -2.1646 3.8194 -4.1646 -4.1646 -5.1646 -5.1646 4.6284 3.9239 -5.6646 5.6465 5.542 4.8375 -4.1646 -6.6646 6.6646 0.7373 1.53 -2.3546 2.841 -3.8546 -5.4746 -0.4709 -1.4922 4.5636 3.4223 -6.2846 4.9023 -3.6276 -4.4746 -4.7015 -6.6646 -7.2846 -6.6646 7.2812 6.7294 6.048 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 14 16 16 19 19 20 21 22 23 24 25 27 27 10 14 11 15 15 20 21 24 25 23 22 26 26 28 29 28 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 646 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80004000000000000000000000000016000000030600000000000000001D000001E0218000000080EC1962633F692C80400AA0127727400820C0727B7401CD801AF7FC88E662BC5F3BB9530A876D41BD8E847F050030001400002020018000280000404003000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(3-chloro-4-methoxy-anilino)-2-oxo-ethyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-<I>N</I>-(2,5-dimethoxyphenyl)triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-azanyl-1-[2-[(3-chloranyl-4-methoxy-phenyl)amino]-2-oxidanylidene-ethyl]-N-(2,5-dimethoxyphenyl)-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(3-chloro-4-methoxy-anilino)-2-keto-ethyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21ClN6O5/c1-30-12-5-7-16(32-3)14(9-12)24-20(29)18-19(22)27(26-25-18)10-17(28)23-11-4-6-15(31-2)13(21)8-11/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HAQNSELYVCQTBF-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 2021.05.07 460.1261955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21ClN6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=C(C=C3)OC)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=C(C=C3)OC)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 143 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.1261955 32 0 0 0 0 0 0 0 1 -1