5394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 8 9 10 12 13 13 13 11 14 9 11 12 7 11 13 10 12 7 9 14 19 20 10 14 15 16 17 18 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 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 3.732 5.1871 4.5981 2.866 6.1279 3.732 2.866 6.8335 4.5981 5.5443 3.732 5.5443 2 5.855 5.7369 2.31 1.4631 1.69 7.0261 7.2475 2.2754 -2.2242 0.7754 0.7754 0.2754 -0.7246 -0.2246 -1.6861 -0.2246 -0.5293 1.2754 1.0801 1.2754 -1.4799 1.6694 1.8123 1.5854 0.7385 -2.2754 -1.2246 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 5 6 6 9 9 11 12 7 11 10 12 7 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 315 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 000003718063B000000000000000000000000000000160000000200000000000000040018000001E0018000000080801960407B0174C1000AA010771740080802D1710A0075001A854408048084048201400800807024000600000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 3-methyl-4-oxo-8-imidazo[5,1-d][1,2,3,5]tetrazinecarboxamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 3-methyl-4-oxidanylidene-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 4-keto-3-methyl-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 BPEGJWRSRHCHSN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 194.055223 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C6H6N6O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 194.15084 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CN1C(=O)N2C=NC(=C2N=N1)C(=O)N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CN1C(=O)N2C=NC(=C2N=N1)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 106 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 194.055223 14 0 0 0 0 0 0 0 1 2