53299661 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 6 6 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 23 23 24 24 25 21 3 9 12 6 34 13 15 6 12 16 21 9 10 26 27 28 29 11 30 31 14 32 33 13 21 35 36 37 16 19 20 18 19 22 20 23 38 39 24 40 25 41 25 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 2 1 2 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 8.1962 9.1113 9.7775 6.426 8.2968 9.2742 6.426 10.2752 9.323 10.4869 11.4391 8.1962 7.3321 11.6508 5.5321 5.5321 3.8 3.8 4.666 4.666 7.3321 2.9061 2.9061 2 2 10.8947 10.3591 8.7034 9.239 9.8673 10.4029 12.0586 11.523 10.3944 11.0448 11.782 12.2567 4.666 4.666 2.9132 2.9132 1.4643 1.4643 -0.6786 0.9665 1.7122 1.3802 2.3646 2.5763 -0.6891 -0.3162 -0.0109 -1.2936 -1.5989 1.3697 0.8663 -2.5763 0.8455 -0.1545 0.8455 -0.1545 1.3455 -0.6545 -0.1753 1.3802 -0.6891 0.8663 -0.1753 -0.2922 0.2981 -0.0349 -0.6252 -1.3176 -1.9079 -1.5749 -0.9846 1.6497 -2.7075 -3.1822 -2.445 1.9655 -1.2745 2.0001 -1.3091 1.1784 -0.4874 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 17 17 18 18 22 23 24 16 19 20 18 19 22 20 23 24 25 25 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 866 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 00000371E07BA000000000000000000000000000000100000000204080000000000000800000001E00180000000C08C18004030002020000AA03257254008000002000001C2800B800588840020081000400000080020880421000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-pentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-pentyl-2H-tetrazol-5-ylidene)-3-benzo[g]quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-2-(1-pentyl-2<I>H</I>-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-pentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-pentyl-2H-1,2,3,4-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-(1-amyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N6O/c1-2-3-6-9-24-17(21-22-23-24)16-18(25)20-15-11-13-8-5-4-7-12(13)10-14(15)19-16/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,21,23)/b17-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JLFMGLAFICRAIY-WUKNDPDISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.15420922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCN1C(=C2C(=O)N=C3C=C4C=CC=CC4=CC3=N2)N=NN1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCN1/C(=C/2\C(=O)N=C3C=C4C=CC=CC4=CC3=N2)/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 2021.05.07 334.15420922 25 0 0 0 1 1 0 0 1 -1