12004549 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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 -1 10 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 14 15 16 16 17 18 19 20 20 20 18 21 10 10 6 13 25 14 26 13 21 9 17 21 31 15 12 14 16 15 22 17 23 18 19 24 20 19 27 28 29 30 2 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 11 12 16 14 6 23 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 2.866 7.1962 4.5981 5.4641 3.732 3.732 5.4641 5.4641 6.3301 4.5981 2.866 3.732 4.5981 2.866 3.732 2 4.5981 2.866 2 3.732 6.3301 4.269 2.3291 1.4631 3.1951 4.269 1.4631 3.422 3.1951 4.042 6.8671 3.75 -1.75 3.75 2.25 -1.75 -0.75 -1.75 -3.75 -3.25 2.75 0.75 1.25 -2.25 -0.25 2.25 1.25 -3.25 2.75 2.25 -3.75 -2.25 0.94 -0.56 0.94 -2.06 -0.44 2.56 -3.2131 -4.06 -4.2869 -3.56 8 8 8 8 8 8 7 7 8 8 9 13 13 21 9 17 21 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 665 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B800000000000000000000000000000000000000204000000000000000000000001E001C0000000C0CC18004030002724000A903A67677001000012002023E2880B000480800000001000000000008000881820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-5-[2-[(Z)-(3-nitro-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2H-1,2,4-triazin-3-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-5-[[(Z)-(3-nitro-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]hydrazo]-2H-1,2,4-triazin-3-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-5-[2-[(<I>Z</I>)-(3-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2<I>H</I>-1,2,4-triazin-3-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-5-[2-[(Z)-(3-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2H-1,2,4-triazin-3-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-methyl-5-[2-[(Z)-(3-nitro-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2H-1,2,4-triazin-3-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[N'-[(Z)-(4-keto-3-nitro-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-6-methyl-2H-1,2,4-triazin-3-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H10N6O4/c1-6-10(13-11(19)16-14-6)15-12-5-7-2-3-9(18)8(4-7)17(20)21/h2-5,12H,1H3,(H2,13,15,16,19)/b7-5- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KCANBOAHXQIHAW-ALCCZGGFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.07635282 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H10N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NNC(=O)N=C1NNC=C2C=CC(=O)C(=C2)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NNC(=O)N=C1NN/C=C\2/C=CC(=O)C(=C2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.07635282 21 0 0 0 1 1 0 0 1 -1