53299660 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 8 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 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 21 21 22 22 23 23 24 20 3 8 11 6 27 6 11 12 18 19 20 9 10 13 15 14 16 12 20 17 25 17 26 28 29 30 31 32 33 34 19 21 22 23 35 24 36 24 37 38 2 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 11 2 4 12 5 20 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 6.3981 6.5026 7.4808 7.3116 4.666 7.9808 4.666 6.0331 6.5631 5.0337 6.3981 5.5321 6.0936 4.5642 7.5624 4.5038 5.0942 3.8 3.8 5.5321 2.9061 2.9061 2 2 6.4222 3.9446 7.7329 7.5841 8.1821 7.5408 5.0296 4.1753 3.978 4.8031 2.9132 2.9132 1.4643 1.4643 2.8044 -0.1902 -0.3981 1.2111 0.8044 0.4679 2.8044 -1.0731 -1.9212 -1.108 0.8044 1.3043 -2.8041 -1.9909 -1.8863 -0.26 -2.839 1.3043 2.3044 2.3044 0.7697 2.839 1.2835 2.3252 -3.3299 -2.0126 -0.9645 -2.5059 -1.8646 -1.2666 0.0686 0.2658 -0.5885 -3.3864 0.1497 3.459 0.9715 2.6372 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 14 18 18 19 21 22 23 9 10 13 14 17 17 19 21 22 23 24 24 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 747 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA000000000000000000000000000000100000000304080000000000000810000001E00180000000C0881980033C082020000AA03257254008204002100001CA800B044D8886022C0919184200860800248C8671080400E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>E</I>)-3-[1-(2,6-dimethylphenyl)-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 (3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-[1-(2,6-dimethylphenyl)-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 (3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14N6O/c1-10-6-5-7-11(2)15(10)23-16(20-21-22-23)14-17(24)19-13-9-4-3-8-12(13)18-14/h3-9H,1-2H3,(H,20,22)/b16-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DUKZEIYWTYWJDV-PEZBUJJGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.12290909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)N2C(=C3C(=O)N=C4C=CC=CC4=N3)N=NN2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)N2/C(=C\3/C(=O)N=C4C=CC=CC4=N3)/N=NN2 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 2021.05.07 318.12290909 24 0 0 0 1 1 0 0 1 -1