42601348 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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 12 13 13 15 12 25 11 9 14 18 9 16 14 16 14 21 22 16 23 24 9 10 11 12 17 13 15 15 19 20 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 8 10 11 9 4 3 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 2.5369 6.001 6.8671 6.001 7.7331 8.5991 6.8671 5.135 6.001 4.269 5.135 3.403 4.269 7.7331 3.403 6.8671 4.269 6.8671 4.269 2.866 9.136 8.5991 7.404 6.3301 2 0.405 2.405 0.905 -0.595 -0.595 0.905 -2.095 0.905 0.405 0.405 1.905 0.905 2.405 0.405 1.905 -1.095 -0.215 1.525 3.025 2.215 0.595 1.525 -2.405 -2.405 0.715 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B000000000000000000000000000000000000000204000000000000000000000001E00100800000C04818000010002C00200A802A05264000000012020000908010000488804000001000010000080000891C20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-(4,6-diamino-1H-1,3,5-triazin-2-ylidene)-4-hydroxy-cyclohexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-(4,6-diamino-1H-1,3,5-triazin-2-ylidene)-4-hydroxy-1-cyclohexa-2,4-dienone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (6<I>E</I>)-6-(4,6-diamino-1<I>H</I>-1,3,5-triazin-2-ylidene)-4-hydroxycyclohexa-2,4-dien-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-(4,6-diamino-1H-1,3,5-triazin-2-ylidene)-4-hydroxycyclohexa-2,4-dien-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-[4,6-bis(azanyl)-1H-1,3,5-triazin-2-ylidene]-4-oxidanyl-cyclohexa-2,4-dien-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-(4,6-diamino-1H-s-triazin-2-ylidene)-4-hydroxy-cyclohexa-2,4-dien-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H9N5O2/c10-8-12-7(13-9(11)14-8)5-3-4(15)1-2-6(5)16/h1-3,15H,(H5,10,11,12,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IWZKSDQYAULQGU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.07562455 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H9N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=O)C(=C2NC(=NC(=N2)N)N)C=C1O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=O)/C(=C/2\NC(=NC(=N2)N)N)/C=C1O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.07562455 16 0 0 0 1 1 0 0 1 -1