13746 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 16 15 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 5 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 2 11 3 4 6 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 27 28 29 26 30 31 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 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 21 22 23 24 25 26 27 28 29 30 31 4.5981 3.732 2.866 3.232 7.1962 4.232 6.3301 6.3301 7.1962 8.0622 5.4641 7.1962 8.0622 8.9561 8.9561 9.8622 9.8622 2 3.732 5.0656 5.8626 8.949 8.949 10.3979 10.3979 4.269 2.31 1.4631 1.69 4.042 3.1951 -0.0173 -0.5173 -1.0173 0.3487 -1.5173 -1.3834 -0.0173 0.9827 1.4827 -0.0173 -0.5173 -0.5173 0.9827 -0.552 1.5173 -0.0381 1.0035 -0.5173 1.2147 -0.9923 -0.9923 -1.172 2.1373 -0.3502 1.3156 0.9047 0.0196 -0.2073 -1.0543 1.7517 1.5247 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 10 10 10 13 14 15 16 8 12 9 13 12 13 14 15 16 17 17 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 412 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0733802400000000000000000000000000000000000304000000000000000810000001E04080020000C08819806B2C0820001108A42255250808200002402001A88010864C808203A80D59184218860820008C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-[(dimethoxyphosphorylthio)methyl]-1,2,3-benzotriazin-4-one IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-[(dimethoxyphosphorylthio)methyl]-1,2,3-benzotriazin-4-one InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C10H12N3O4PS/c1-16-18(15,17-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 NYHRHBKYEVSBHJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 301.028614 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H12N3O4PS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 301.258742 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 COP(=O)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 COP(=O)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 106 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 301.028614 19 0 0 0 0 0 0 0 1 1