17757146 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 16 8 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 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 4 5 5 6 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 16 17 17 18 18 19 19 20 21 22 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 12 15 16 26 20 27 21 28 22 29 7 11 15 10 9 11 15 12 13 14 30 31 17 18 16 19 24 20 32 23 33 22 34 21 23 25 35 25 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 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 7.1962 10.9654 4.5981 2.866 8.294 8.0622 7.1962 9.592 9.0084 6.3301 9.0084 6.3301 5.4641 9.3191 8.0622 10.2976 5.4641 4.5981 8.6512 4.5981 3.732 8.9619 3.732 10.6082 9.9404 11.9439 3.732 2 8.6047 5.7196 6.1181 6.001 4.5981 8.0445 3.1951 11.2149 10.133 12.0718 12.5506 11.8161 4.042 3.1951 3.422 1.69 1.4631 2.31 9.194 8.7973 8.0154 -3.0724 -0.8553 1.4276 0.4276 2.1219 -1.5724 -1.0724 -2.0724 -2.8772 -1.5724 -1.2677 -2.5724 -1.0724 -0.3172 -2.5724 -0.111 -0.0724 -1.5724 0.4271 0.4276 -0.0724 1.3776 -1.0724 0.8395 1.5838 -0.6491 1.9276 -0.0724 3.0724 -2.4648 -3.1551 0.2376 -2.1924 0.2992 -1.3824 0.9674 2.1732 -1.2557 -0.5212 -0.0424 2.4645 2.2376 1.3906 0.4645 -0.3824 -0.6094 2.8798 3.6618 3.2651 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 13 13 14 14 16 17 18 19 20 21 22 24 11 15 9 11 15 17 18 16 19 24 20 23 22 21 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80040000000000000000000000000016000000030608000000000004001D000001E04080000000C0C85DB02B31686081408A2032262240092D80B6020B01D8820368C988D2EA2A4B91B84302A66C8130AA807F0C0B00E21000100000840004200020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-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 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-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 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-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 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-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 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-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 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-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/C20H20N4O4S/c1-25-13-6-8-16(26-2)14(10-13)19-21-22-20-24(19)23-15(11-29-20)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DZAUSKKPHXFGNN-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 2021.10.14 412.12052631 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.12052631 29 0 0 0 0 0 0 0 1 2