25793428 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 17 8 8 8 7 7 7 7 7 7 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 13 13 13 15 15 15 16 18 18 19 19 19 20 21 21 22 22 23 24 25 25 25 23 14 17 20 25 13 14 16 10 11 15 11 16 10 12 17 18 31 12 14 17 26 27 19 28 29 30 20 21 32 33 34 22 23 35 24 36 24 37 38 39 40 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 2.866 8.0622 5.4641 2.866 7.1962 9.8744 8.0622 9.8744 4.5981 10.458 8.9282 8.9282 6.3301 8.0622 10.1851 7.1962 5.4641 3.732 11.1636 2.866 3.732 2 2.866 2 2 6.7287 5.9316 9.5713 10.1645 6.6592 4.5981 11.0357 11.7703 11.2914 4.269 1.4631 1.4631 2.31 1.4631 1.69 -2.25 1.75 -0.75 1.75 0.25 -1.0547 -1.25 0.5547 0.75 -0.25 -0.75 0.25 0.75 0.75 -2.0053 -0.75 0.25 0.25 -2.2115 0.75 -0.75 0.25 -1.25 -0.75 2.25 1.225 1.225 -2.0926 -2.6249 -1.06 1.37 -2.8182 -2.3393 -1.6048 -1.06 0.56 -1.06 2.7869 2.56 1.7131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 11 12 18 18 20 21 22 23 14 16 10 11 11 16 10 12 12 14 20 21 22 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371C073B00004000000000000000000000000016000000030400000000000004001C000001E0218000000080EC1962633F693C80400AA0127737400820C0727B7001DD801AF7EC88E662AC5FBBB9530A864D613D8E8479040000000200000020010000040000004002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-methoxy-phenyl)-2-(3-ethyl-7-oxo-triazolo[4,5-d]pyrimidin-6-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-methoxyphenyl)-2-(3-ethyl-7-oxo-6-triazolo[4,5-d]pyrimidinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(5-chloro-2-methoxyphenyl)-2-(3-ethyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-methoxyphenyl)-2-(3-ethyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloranyl-2-methoxy-phenyl)-2-(3-ethyl-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-methoxy-phenyl)-2-(3-ethyl-7-keto-triazolo[4,5-d]pyrimidin-6-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H15ClN6O3/c1-3-22-14-13(19-20-22)15(24)21(8-17-14)7-12(23)18-10-6-9(16)4-5-11(10)25-2/h4-6,8H,3,7H2,1-2H3,(H,18,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UGOGHZJHROSORO-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 2021.05.07 362.0894161 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H15ClN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.77 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C(=O)N(C=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N=N1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C(=O)N(C=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N=N1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.0894161 25 0 0 0 0 0 0 0 1 -1