3523871 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 16 8 8 7 7 7 7 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 2 2 3 3 4 4 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 15 17 21 24 23 25 6 14 15 7 14 16 15 9 10 14 26 11 27 28 12 29 30 13 31 32 13 33 34 35 36 17 18 37 38 19 20 21 39 22 40 23 23 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 7.1962 4.5981 2.866 8.0622 9.592 7.1962 9.0084 9.3191 10.2976 8.6512 10.6082 8.9619 9.9404 9.0084 8.0622 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 3.732 3.732 2 9.7331 10.3181 10.9114 8.1043 8.2687 11.1552 10.9908 8.9413 8.3481 10.4667 9.7091 5.7196 6.1181 6.001 4.5981 3.1951 4.042 3.1951 3.422 1.69 1.4631 2.31 -2.5 2 1 -1 -1.5 -0.5 -2.3047 0.2553 0.4615 0.9996 1.412 1.9501 2.1563 -0.6953 -2 -1 -2 -0.5 0.5 -1 1 -0.5 0.5 2.5 0.5 -0.2062 -0.1582 0.3741 1.2916 0.5116 1.12 1.8999 2.5697 2.0374 2.4839 2.7316 -1.8923 -2.5826 0.81 -1.62 -0.81 3.0369 2.81 1.9631 1.0369 0.19 -0.0369 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 18 18 19 20 21 22 14 15 7 14 15 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 486 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00040000000000000000000000000016000000030608000000000004001C000001E04080000000D0C85DB02B31686081408A2032262240012D80B6020B01D88003688988D2EA2A4B91A84302224C8130AA80790C0B00E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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/C18H22N4O2S/c1-23-15-9-8-13(10-16(15)24-2)14-11-25-18-20-19-17(22(18)21-14)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GZKQZDCBXDRWEG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.14634713 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22N4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4CCCCC4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4CCCCC4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.14634713 25 0 0 0 0 0 0 0 1 -1