6603393 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 35 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 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 2 2 5 5 5 6 6 7 8 8 9 9 9 10 10 11 12 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 48 3 4 6 14 7 9 11 16 17 13 11 13 10 28 29 12 19 12 20 15 18 21 18 22 26 30 31 27 32 33 34 23 35 24 36 25 37 25 38 24 39 40 41 42 43 44 45 46 47 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.8975 7.6016 7.7062 7.4971 3.9423 8.5962 4.745 3.443 3.6333 2.6333 3.1333 2.3243 4.437 6.6071 5.0248 9.184 9.0029 6.0193 1.9483 1.3089 6.2004 4.6181 0.9278 0.606 5.2059 10.1785 9.9974 4.2398 3.5685 8.6267 9.3549 9.0462 8.4013 6.2715 2.1467 1.1241 6.5648 4.0015 0.5148 0 4.9537 10.2433 10.7951 10.1137 10.0622 10.614 9.9326 5.8975 0 4.2049 3.2104 5.1994 7.1454 4.3094 6.559 5.613 8.0965 8.0965 6.5576 7.1454 5.6139 4.1004 4.8049 3.5004 5.223 4.9094 8.8812 6.9132 3.1868 3.8913 8.6725 7.6819 3.0823 3.6049 5.3275 8.2254 8.7131 3.2286 2.9044 5.8415 5.373 5.4758 9.4686 6.3214 2.6852 3.8265 9.1349 7.5506 2.5159 2.9883 3.6698 4.2216 4.7109 5.3923 5.9441 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 8 8 10 10 12 14 14 15 15 19 20 21 22 23 7 11 13 11 13 12 19 20 18 21 18 22 23 24 25 25 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 589 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000401000000000000000000000000162C0000030600000000016005801D000001C04084000000C00C15B04331186081002A20222622470D2801B2080A01DC8382804988828A28099118420086888028888071080800E80000080001000000000010000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>-diethyl-3-(5<I>H</I>-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-3-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-3-(5H-[1,2,4]triazol[5,1-a]isoindol-2-yl)benzenesulfonamide;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N4O2S.BrH/c1-3-22(4-2)26(24,25)16-10-7-9-14(12-16)18-20-19-17-11-6-5-8-15(17)13-23(19)21-18;/h5-12H,3-4,13H2,1-2H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GTNCCCIARFXAPZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.05686 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21BrN4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NN3CC4=CC=CC=C4C3=N2.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NN3CC4=CC=CC=C4C3=N2.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.05686 27 0 0 0 0 0 0 0 2 -1