6918451 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 8 8 7 7 7 7 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 1 1 1 2 2 3 3 3 4 5 5 6 7 8 8 8 9 9 11 11 11 12 12 15 16 16 17 17 18 19 19 20 21 21 21 22 22 23 24 25 26 26 26 27 27 27 14 21 7 24 4 13 15 14 6 13 15 18 10 25 27 10 23 12 13 16 14 17 18 19 28 20 29 22 20 30 31 23 32 33 24 34 25 26 35 36 37 38 39 40 41 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 7.6183 3.7606 5.0202 5.8863 4.074 3.4904 4.3497 9.567 9.3979 10.067 5.8863 6.7523 5.0202 6.7523 4.074 5.8702 7.6623 3.7634 6.7682 7.6703 7.6183 2.8118 8.4843 2.81 8.5889 2 9.9738 5.3297 8.1956 6.7658 8.2084 7.0077 7.4063 2.3108 8.1281 1.6364 1.4978 2.3636 9.4073 10.2259 10.5401 0.0234 -2.3499 0.5234 0.0234 1.8281 1.0234 -1.5419 -2.6791 -1.0699 -1.813 2.0234 1.5234 1.5234 0.5234 0.2186 3.0649 2.0302 -0.7319 3.5926 3.0718 -0.9766 -1.0393 -1.4766 -2.0393 -2.4712 -2.6256 -3.5926 3.3686 1.714 4.2126 3.3797 -0.869 -1.5592 -0.674 -2.886 -2.1234 -2.9892 -3.1279 -3.8448 -4.159 -3.3404 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 3 4 5 5 6 7 8 8 9 9 11 11 11 12 12 16 17 18 19 22 23 7 24 4 13 15 14 6 13 15 18 10 25 10 23 12 13 16 14 17 19 20 22 20 24 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 527 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BF000000000000000000000000000000162C580003C4000000000000058B1FE00001E000C0000000C0CE19F063FB4DE181400AB03B6776604928C2F35B2A03DD8213E7CDA8E6EBAC4B99B9FB9A8E6C81BC8E967B4C0A00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]isoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-3-[6-[(1-methyl-4-triazolyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]isoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-3-[6-[(1-methyl-1,2,3-triazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]isoxazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NZMJFRXKGUCYNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.12397172 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N8O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NO1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC5=CN(N=N5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NO1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC5=CN(N=N5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.12397172 27 0 0 0 0 0 0 0 1 -1