646564 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 17 17 8 7 7 7 7 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 2 -1 5 1 1 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 11 11 12 12 13 14 15 16 16 17 17 17 18 18 19 19 20 15 10 7 8 9 6 8 13 12 23 13 10 11 21 22 14 15 16 14 17 24 25 18 19 26 27 28 29 20 30 20 31 32 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 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 5.0132 3.7173 2.269 4.0812 3.135 2.269 4.6648 3.135 4.3919 2.269 5.3704 1.403 4.0812 1.403 5.6811 6.0382 0.5369 6.6596 7.0168 7.3274 4.3713 3.7781 2.269 4.2738 0.866 5.8456 0.2269 0 0.8469 6.8522 7.4308 7.9341 5.2763 7.3253 3.62 2.4247 1.12 0.62 1.62 2.12 3.3752 2.62 3.5815 1.12 0.8153 2.12 4.532 2.8372 0.62 4.7382 3.0434 3.9939 3.9949 3.4626 0 0.2259 2.43 2.2478 1.1569 0.31 0.0831 5.3275 2.5819 4.1218 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 5 6 7 8 10 11 11 12 15 16 18 19 7 8 6 8 13 12 13 10 14 15 16 14 18 19 20 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A00006000000000000000000000000016000000030400000000000004001C000001E02180000000C0EC19B243710866A1000AA02A673640092800B3287A01DE800A806C8882822819B318420086898028889471080000E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-chlorophenyl)methyl]-6-methyl-5<I>H</I>-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chlorobenzyl)-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H11ClN4O.ClH/c1-9-6-12(19)13-17(15-8-18(13)16-9)7-10-4-2-3-5-11(10)14;/h2-6,8H,7H2,1H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XZBFNFBQQASKNC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.0388164 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H12Cl2N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)C2=[N+](N1)C=NN2CC3=CC=CC=C3Cl.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)C2=[N+](N1)C=NN2CC3=CC=CC=C3Cl.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.0388164 20 0 0 0 0 0 0 0 2 -1