2953653 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 17 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 11 13 13 14 14 15 15 17 17 18 19 20 20 21 21 22 24 24 25 26 27 27 28 28 28 29 29 30 30 26 31 12 16 17 20 23 8 16 22 13 23 36 12 10 16 22 12 14 15 18 19 18 32 19 33 21 24 34 35 23 25 26 27 28 25 37 38 29 30 39 40 41 42 31 43 31 44 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 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 3.409 2 12.8627 6.1871 8.2749 13.8138 8.2749 12.8627 14.76 15.3436 11.2749 12.2749 9.2749 10.7749 10.7749 13.8138 5.2361 9.7749 9.7749 6.7749 4.4271 14.76 7.7749 5.2361 6.1871 3.5135 4.5316 15.0706 2.7045 3.7226 2.809 11.0849 11.0849 9.4649 9.4649 7.9649 4.7345 6.3787 5.098 15.66 15.2632 14.4813 2.1381 3.7874 0.4284 -2.7362 0.1719 -0.6941 -0.7511 1.481 0.981 1.79 0.1762 0.981 0.981 0.981 0.981 0.1149 1.847 0.481 -0.3851 0.1149 1.847 0.1149 -0.9729 1.7857 0.1149 0.6149 0.9239 -0.5661 -1.9674 2.7362 -1.1539 -2.5552 -2.1484 -0.422 2.3839 -0.422 2.3839 1.5179 0.9794 1.5136 -2.2196 2.5436 3.3255 2.9288 -0.9017 -3.1718 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 6 8 9 9 10 11 11 13 13 14 15 17 20 21 21 24 26 27 29 30 12 16 17 20 8 16 22 12 10 16 22 14 15 18 19 18 19 24 25 26 27 25 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 655 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 1 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 00000371C07BB000460000000000000000000000000162C4800030600000000016000001FC00001E06180000000C0E81DB2033D486C81448AE02A772740292D88B6527B81D8821F66ED88E2EB2E5BFBF873928E4DC13D8ED8798DFF2EE0C000000008100001800000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dichlorophenyl)-<I>N</I>-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H13Cl2N5O2S/c1-11-25-26-21-28(11)27-20(31-21)12-2-5-14(6-3-12)24-19(29)18-9-8-17(30-18)15-7-4-13(22)10-16(15)23/h2-10H,1H3,(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YJOYTQQCKRNIPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.0167012 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H13Cl2N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN=C2N1N=C(S2)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4)C5=C(C=C(C=C5)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN=C2N1N=C(S2)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4)C5=C(C=C(C=C5)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.0167012 31 0 0 0 0 0 0 0 1 -1