2347892 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 7 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 2 3 4 4 5 5 6 6 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 24 3 6 7 10 14 16 11 7 11 13 14 8 25 26 9 9 18 20 13 17 12 15 19 15 23 27 24 28 29 19 30 21 31 32 22 33 22 34 35 36 37 38 39 40 41 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 5.3364 8.3349 6.1391 4.837 8.9895 5.0274 4.5274 4.0274 3.7183 7.5944 5.8311 6.4189 8.0012 9.1954 7.4134 8.2321 6.5999 3.3424 6.0121 2.7029 2.3219 2 10.1089 9.0421 5.6338 4.9626 7.6656 7.6358 7.9613 6.3477 3.5408 5.3955 2.5182 1.9088 1.394 9.8567 10.6753 10.3611 8.6786 9.5444 9.4057 2.2336 -2.3883 1.6472 0.7012 -0.918 3.1846 1.6458 3.1846 2.2336 -1.725 0.702 -0.107 -0.8115 -1.8905 -0.0025 -3.383 -1.8296 3.9694 -1.0205 2.0013 3.7607 2.77 -2.2972 -3.9694 3.3135 3.8012 0.5639 -3.2131 -3.9407 -2.396 4.5568 -1.0854 1.4095 4.223 2.6388 -2.8636 -2.5494 -1.7308 -4.4716 -4.3329 -3.4671 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 4 4 5 5 8 8 9 10 10 12 12 13 17 18 20 21 3 7 10 14 11 7 11 13 14 9 18 20 13 17 15 19 15 19 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B8000000000000000000000000000000162C5800030600000000016005801FC00001C00080000000C08C11F0433D0B70C1000A2032662640092802F2192A01DD8203874988868A2C09991942008688802C8C8271080800E88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-ethyl-2-methyl-benzimidazol-5-yl)-5H-[1,2,4]triazolo[5,1-a]isoindole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-ethyl-2-methyl-5-benzimidazolyl)-5H-[1,2,4]triazolo[5,1-a]isoindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-ethyl-2-methylbenzimidazol-5-yl)-5<I>H</I>-[1,2,4]triazolo[5,1-a]isoindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-ethyl-2-methylbenzimidazol-5-yl)-5H-[1,2,4]triazolo[5,1-a]isoindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-ethyl-2-methyl-benzimidazol-5-yl)-5H-[1,2,4]triazolo[5,1-a]isoindole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1-ethyl-2-methyl-benzimidazol-5-yl)-5H-[1,2,4]triazol[5,1-a]isoindole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17N5/c1-3-23-12(2)20-16-10-13(8-9-17(16)23)18-21-19-15-7-5-4-6-14(15)11-24(19)22-18/h4-10H,3,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LKXRGCHIXZTUBX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.14839556 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=NC2=C1C=CC(=C2)C3=NN4CC5=CC=CC=C5C4=N3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=NC2=C1C=CC(=C2)C3=NN4CC5=CC=CC=C5C4=N3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.14839556 24 0 0 0 0 0 0 0 1 -1