650978 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 16 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 14 16 13 17 18 19 13 15 19 11 12 24 9 14 27 12 14 15 13 22 23 15 19 25 26 20 28 29 21 30 31 32 33 34 35 36 37 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 32 33 34 35 36 37 6.3301 12.3923 3.732 11.5263 8.0622 4.5981 9.7942 8.0622 8.9282 7.1962 10.6603 8.9282 11.5263 7.1962 8.0622 5.4641 13.2583 2.866 4.5981 14.1244 2 10.2617 11.0588 9.7942 5.8626 5.0656 8.0622 13.6569 12.8598 2.4675 3.2646 13.8144 14.6613 14.4344 2.31 1.4631 1.69 -1 0.5 -0.5 2 2 -2 1 -1 -0.5 0.5 0.5 0.5 1 -0.5 1 -0.5 1 -1 -1 0.5 -0.5 0.0251 0.0251 1.62 -0.0251 -0.0251 -1.62 1.475 1.475 -1.475 -1.475 -0.0369 0.19 1.0369 0.0369 -0.19 -1.0369 8 8 8 8 8 8 8 8 9 10 10 12 9 14 12 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 477 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B800400000000000000000000000000000000000200000000000000000000000001E04180000000000E5C006830802E20408280003B03C001010014000100100808800000240000008201300000008009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[[3-(2-ethoxy-2-oxo-ethyl)sulfanyl-5-oxo-2H-1,2,4-triazin-6-yl]amino]acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[(2-ethoxy-2-oxoethyl)thio]-5-oxo-2H-1,2,4-triazin-6-yl]amino]acetic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[[3-(2-ethoxy-2-oxoethyl)sulfanyl-5-oxo-2<I>H</I>-1,2,4-triazin-6-yl]amino]acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[[3-(2-ethoxy-2-oxoethyl)sulfanyl-5-oxo-2H-1,2,4-triazin-6-yl]amino]acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[[3-(2-ethoxy-2-oxidanylidene-ethyl)sulfanyl-5-oxidanylidene-2H-1,2,4-triazin-6-yl]amino]ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[(2-ethoxy-2-keto-ethyl)thio]-5-keto-2H-1,2,4-triazin-6-yl]amino]acetic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H16N4O5S/c1-3-19-7(16)5-12-9-10(18)13-11(15-14-9)21-6-8(17)20-4-2/h3-6H2,1-2H3,(H,12,14)(H,13,15,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BRAJVULVVKFQAK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.08414080 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H16N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CNC1=NNC(=NC1=O)SCC(=O)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CNC1=NNC(=NC1=O)SCC(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.08414080 21 0 0 0 0 0 0 0 1 -1