5556 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 17 17 7 7 7 7 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 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 18 19 20 20 21 21 22 22 23 17 19 7 9 12 10 11 6 9 12 8 13 10 15 11 14 24 25 18 16 26 19 20 17 27 17 28 29 30 31 21 22 32 23 33 23 34 35 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 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 2 6.4641 5.8374 6.3374 7.4235 6.9517 4.9365 4.7139 6.7384 5.3374 6.9609 5.9734 4.1839 4.9036 3.7234 3.1862 2.9544 5.2518 5.4669 3.9063 5.033 3.4725 4.0358 7.5195 7.3475 4.3288 3.5925 2.7334 4.8226 4.8044 5.6811 3.5571 5.3822 2.8542 3.7668 -0.2812 2.2349 -1.6082 0.5824 -1.8947 -2.7696 -1.1744 -0.1994 -1.1744 0.5824 -0.1994 -2.593 -1.8946 1.4834 0.1229 -1.5952 -0.5797 -3.2853 2.3096 1.5581 3.2106 2.4591 3.2853 -0.4684 0.2853 -2.4974 0.7289 -2.0187 -2.8379 -3.7145 -3.7327 1.0458 3.7228 2.5054 3.8439 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 7 8 13 14 14 15 16 19 20 21 22 9 12 6 9 12 8 13 15 16 19 20 17 17 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 472 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B800006000000000000000000000000016000000030600000040000000081D000001C02080000000C0AC11B2433D0870C1000A2032662640092802B2107A01D88003066988868A2C19B91942008608802C8C8271080C00E00004020000300000000804000060000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(2-chlorophenyl)-1-methyl-4<I>H</I>-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloranyl-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JOFWLTCLBGQGBO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.0439018 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H12Cl2N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.0439018 23 0 0 0 0 0 0 0 1 -1