16025807 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 54 55 16 8 8 8 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 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 1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 12 13 13 14 14 14 15 15 16 16 17 17 19 20 20 20 21 21 22 23 23 24 24 26 26 26 27 27 27 28 28 29 30 31 31 31 32 32 32 11 20 28 31 18 25 6 10 11 18 33 10 12 11 12 17 25 40 15 13 23 24 16 19 26 18 34 21 27 19 22 35 25 36 37 22 38 39 29 41 30 42 43 44 45 46 47 48 29 30 49 50 32 51 52 53 54 55 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 53 54 55 7.1962 2.866 10.592 7.1962 8.0622 9.0084 7.1962 6.3301 5.4641 8.0622 7.1962 6.3301 5.4641 4.5981 9.0084 5.4641 5.4641 9.592 4.5981 6.3301 6.3301 6.3301 4.5981 5.4641 6.3301 3.732 5.4641 3.732 3.732 4.5981 2.866 2 9.201 9.201 4.0611 6.1181 5.7196 6.8671 6.8671 4.9272 4.5981 6.001 3.422 3.1951 4.042 4.8441 5.4641 6.0841 3.1951 4.5981 3.4766 3.0781 2.31 1.4631 1.69 -0 4.5 2 -2 1.5 1.1953 3 1.5 -2 2.5 1 2.5 3 -4.5 2.8047 -5 -3 2 -3.5 -0.5 -4.5 -3.5 2.5 4 -1.5 -5 -6 4 3 4.5 5.5 6 0.6059 3.394 -3.19 0.0826 -0.6077 -4.81 -3.19 -1.69 1.88 4.31 -4.4631 -5.31 -5.5369 -6 -6.62 -6 2.69 5.12 5.3923 6.0826 6.5369 6.31 5.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 7 7 8 8 10 13 13 14 14 15 16 17 17 21 23 24 28 28 6 10 11 18 10 12 11 12 15 23 24 16 19 18 21 19 22 22 29 30 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 818 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07BB000400000000000000000000000000100000000306080000000000040014000001E04180000000C0CA5D802B3C682E20408A802277274008218016122101FA800266CD88C26A2C4B19B863828E4D411C8E84790D0800EA8000040001000005000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6<I>H</I>-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxidanylidene-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,4-dimethylphenyl)-2-[(7-keto-2-p-phenetyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H23N5O3S/c1-4-31-18-9-6-16(7-10-18)22-25-19-12-20(29)27-28(19)23(26-22)32-13-21(30)24-17-8-5-14(2)15(3)11-17/h5-12H,4,13H2,1-3H3,(H,24,30)(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DWZXUQHXRSARDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.15216079 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23N5O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC(=O)NC4=CC(=C(C=C4)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC(=O)NC4=CC(=C(C=C4)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.15216079 32 0 0 0 0 0 0 0 1 -1