662965 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 16 8 8 8 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 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 14 14 15 15 16 16 17 18 19 20 20 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 10 13 17 25 18 26 19 27 6 12 13 9 8 12 13 10 11 28 29 15 16 14 18 20 17 30 21 31 19 22 21 23 33 32 24 34 24 35 36 37 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 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 7.1962 4.5981 10.9654 2.866 8.0622 7.1962 9.592 9.0084 6.3301 6.3301 5.4641 9.0084 8.0622 9.3191 5.4641 4.5981 4.5981 10.2976 3.732 8.6512 3.732 10.6082 8.9619 9.9404 3.732 11.9439 2 5.7196 6.1181 6.001 4.5981 3.1951 8.0445 11.2149 8.5478 10.133 4.042 3.1951 3.422 12.0718 12.5506 11.8161 1.69 1.4631 2.31 -2.5 2 -0.2828 1 -1 -0.5 -1.5 -2.3047 -1 -2 -0.5 -0.6953 -2 0.2553 0.5 -1 1 0.4615 0.5 0.9996 -0.5 1.412 1.9501 2.1563 2.5 -0.0766 0.5 -1.8923 -2.5826 0.81 -1.62 -0.81 0.8717 1.5398 2.4115 2.7456 3.0369 2.81 1.9631 -0.6833 0.0512 0.5301 1.0369 0.19 -0.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 11 11 14 14 15 16 17 18 19 20 22 23 12 13 8 12 13 15 16 18 20 17 21 19 22 21 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 537 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00040000000000000000000000000016000000030608000000000004001D000001E04080000000C0C85DB02B31686081408A2032262240092D80B6020B01D8820368C988D2EA2A4B91B84302A66C8130AA80790C0B00E20000100000840004000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7<I>H</I>-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18N4O3S/c1-24-15-7-5-4-6-13(15)18-20-21-19-23(18)22-14(11-27-19)12-8-9-16(25-2)17(10-12)26-3/h4-10H,11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SMOWDUACKVMUAN-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 2021.10.14 382.10996162 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18N4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.10996162 27 0 0 0 0 0 0 0 1 -1