650085 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 49 50 51 52 53 17 16 8 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 18 18 19 20 22 23 23 23 24 24 25 25 26 27 27 28 28 29 30 30 31 31 32 26 22 29 17 21 14 15 17 16 19 16 21 9 19 23 10 46 20 12 13 16 33 14 34 35 15 36 37 38 39 40 41 18 22 42 43 20 21 25 24 44 45 26 27 28 47 30 31 48 29 49 50 32 51 32 52 53 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 12.3891 3.4782 5.3147 9.6448 6.1808 9.6448 8.7788 11.4571 12.0407 11.4571 7.9128 7.9128 7.0468 7.0468 6.1808 8.7788 5.3147 4.4487 10.5109 10.5109 9.6448 3.5827 11.7678 12.7463 2.6691 13.0569 13.4141 2 2.5 14.0354 14.3926 14.7033 7.9128 8.5234 8.1249 6.6482 7.4453 7.4453 6.6482 5.5702 5.9687 4.0502 4.8472 11.7472 11.1539 12.6607 2.5402 13.2215 1.3834 2.2478 14.228 14.8067 15.31 2.8051 2.6433 2.6488 -2.8512 1.1488 0.1488 -1.3512 -0.0465 -0.8512 -1.656 0.1488 1.1488 -0.3512 1.6488 0.1488 -0.3512 1.6488 1.1488 -0.3512 -1.3512 -1.8512 1.6488 0.904 1.1102 1.2421 2.0608 0.366 1.9852 2.8512 2.267 0.5722 1.5227 -0.4712 1.0411 1.7314 -0.8262 -0.8262 2.1237 2.1237 0.2564 -0.4338 0.6738 0.6738 1.5237 0.9914 -0.8512 0.6356 -0.2234 1.9204 3.4176 2.8563 0.1107 1.6506 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 8 9 10 20 22 24 24 25 26 27 28 30 31 22 29 16 19 16 21 9 19 10 20 21 25 26 27 28 30 31 29 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 853 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004400000000000000000000000001220000003C408000000000004001C000001E06180000000D0AC5D824B10183020008AC0323723400830081200D1059A81938068808203AA1DF11842008608600A888071888000E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-chlorophenyl)methyl]-5-[1-[2-(2-thienyl)acetyl]-4-piperidyl]-2H-triazolo[4,5-d]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-chlorophenyl)methyl]-5-[1-(1-oxo-2-thiophen-2-ylethyl)-4-piperidinyl]-2H-triazolo[4,5-d]pyrimidin-7-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-chlorophenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-2<I>H</I>-triazolo[4,5-d]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-chlorophenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-2H-triazolo[4,5-d]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-chlorophenyl)methyl]-5-[1-(2-thiophen-2-ylethanoyl)piperidin-4-yl]-2H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-chlorobenzyl)-5-[1-[2-(2-thienyl)acetyl]-4-piperidyl]-2H-triazolo[4,5-d]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21ClN6O2S/c23-17-6-2-1-4-15(17)13-29-21-19(26-27-29)22(31)25-20(24-21)14-7-9-28(10-8-14)18(30)12-16-5-3-11-32-16/h1-6,11,14,27H,7-10,12-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IUKGPINHGYNINN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.1135228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21ClN6O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4Cl)C(=O)CC5=CC=CS5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4Cl)C(=O)CC5=CC=CS5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.1135228 32 0 0 0 0 0 0 0 1 -1