53299657 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 8 7 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 16 17 17 17 18 18 19 20 22 22 22 23 23 23 21 3 9 12 6 32 13 15 6 12 16 21 9 10 24 25 26 27 11 28 29 14 30 31 13 21 33 34 35 16 19 20 18 19 22 20 23 36 37 38 39 40 41 42 43 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 2 5 13 21 4 2 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 7.2622 8.1757 8.8448 5.5301 7.3667 8.3448 5.5301 9.3347 8.3836 9.5426 10.4937 7.2622 6.3961 10.7016 4.6641 4.6641 2.8641 2.8641 3.7702 3.7702 6.3961 2 2 9.421 9.9543 8.2974 7.764 9.4563 8.923 10.5799 11.1133 9.4615 11.308 10.8305 10.0951 3.7773 3.7773 1.6879 1.4643 2.3121 2.3121 1.4643 1.6879 0.6216 -0.9717 -1.7148 -1.3784 -2.3729 -2.5808 0.6216 0.3155 0.0065 1.2937 1.6027 -1.3784 -0.8784 2.5808 -0.8784 0.1216 -0.8992 0.1424 -1.413 0.6563 0.1216 -1.4025 0.6458 -0.2985 0.2939 0.6205 0.0281 1.9076 1.3153 0.9887 1.581 -1.65 2.4519 3.1873 2.7097 -2.033 1.2762 -0.8668 -1.7146 -1.9383 1.1815 0.9578 0.11 8 8 8 8 8 8 15 15 16 17 17 18 16 19 20 18 19 20 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 723 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000100000000204000000000000000800000001E00180000000C08C18004030002020000AA0325725400800000200000142800B800588840020081000400000080020880421000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-6,7-dimethyl-3-(1-pentyl-2H-tetrazol-5-ylidene)quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-6,7-dimethyl-3-(1-pentyl-2H-tetrazol-5-ylidene)-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>Z</I>)-6,7-dimethyl-3-(1-pentyl-2<I>H</I>-tetrazol-5-ylidene)quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-6,7-dimethyl-3-(1-pentyl-2H-tetrazol-5-ylidene)quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-6,7-dimethyl-3-(1-pentyl-2H-1,2,3,4-tetrazol-5-ylidene)quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-3-(1-amyl-2H-tetrazol-5-ylidene)-6,7-dimethyl-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N6O/c1-4-5-6-7-22-15(19-20-21-22)14-16(23)18-13-9-11(3)10(2)8-12(13)17-14/h8-9H,4-7H2,1-3H3,(H,19,21)/b15-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLEYJDNQCPCRPD-CCEZHUSRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.16985928 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H20N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCN1C(=C2C(=O)N=C3C=C(C(=CC3=N2)C)C)N=NN1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCN1/C(=C/2\C(=O)N=C3C=C(C(=CC3=N2)C)C)/N=NN1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.16985928 23 0 0 0 1 1 0 0 1 -1