9908880 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 9 9 8 7 7 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 3 3 4 4 4 5 6 6 7 8 8 8 9 9 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 17 17 19 20 20 20 21 21 23 24 24 25 26 26 27 28 28 28 29 23 25 16 20 5 18 19 16 7 18 19 10 22 28 22 29 29 12 13 14 15 16 17 30 31 32 33 34 35 36 37 38 18 39 21 22 40 41 23 24 26 25 42 27 27 43 44 45 46 47 48 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 6.6573 10.5713 4.4487 7.0468 6.1808 7.993 8.5766 2.6691 3.4782 2 4.4487 5.3147 3.5827 4.9487 3.9487 5.3147 6.1808 7.0468 7.993 4.4487 8.3037 3.5827 7.6358 9.2822 9.5928 7.9465 8.925 2.4612 2.5 3.8927 3.0457 3.2727 5.4856 5.2587 4.4118 3.4118 3.6387 4.4856 6.1808 4.6608 5.0593 9.6962 7.5324 9.1176 3.0677 2.3323 1.8548 2.2478 -1.3751 -2.2 -0.0818 0.4182 -0.0818 1.7229 0.9182 -1.1751 -2.5763 -1.9182 1.9182 1.4182 2.4182 2.7842 1.0522 0.4182 1.9182 1.4182 0.1135 -1.0818 -0.837 -1.5818 -1.5814 -1.0433 -1.9938 -2.5319 -2.7381 -0.1969 -2.7842 2.9551 2.7282 1.8813 2.4742 3.3212 3.0942 1.3622 0.5152 0.7422 2.5382 -1.6644 -0.9741 -0.5818 -2.9933 -3.3274 -0.068 0.4095 -0.3258 -3.3506 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 6 6 7 8 8 9 9 10 12 12 17 21 21 23 24 25 26 5 18 19 16 7 18 19 10 22 22 29 29 16 17 18 23 24 26 25 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 565 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA180000000000000000000000000000162C000003C400000000000005801FC00001F00080000000E00A19B0E37B49E081400A20222636404928C2B31A2A01DD8203C6C988E2EA2C4B99B8FB828ECC813D8E8273080000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-<I>tert</I>-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2,5-bis(fluoranyl)phenyl]-7-tert-butyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BQDUNOMMYOKHEP-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 2021.10.14 399.16191458 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19F2N7O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.16191458 29 0 0 0 0 0 0 0 1 -1