911921 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 16 7 7 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 9 12 12 12 14 14 14 16 16 16 13 16 9 10 20 11 14 15 10 11 10 13 11 13 15 17 12 18 19 21 22 23 17 24 25 26 27 28 1 1 1 1 1 1 1 1 2 1 1 2 2 1 3 3 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 5.4641 7.1962 3.732 5.4641 6.3301 4.5981 2 2 8.0622 6.3301 4.5981 8.9282 5.4641 3.732 2.866 6.3301 2.866 7.6636 8.4607 7.1962 9.2382 9.4651 8.6182 4.3426 3.9441 6.0201 6.8671 6.6401 -2.25 0.75 0.75 0.75 -0.75 -0.75 -0.25 2.75 0.25 0.25 0.25 0.75 -1.25 1.75 0.25 -2.75 2.25 -0.2249 -0.2249 1.37 0.2131 1.06 1.2869 1.6423 2.3326 -3.2869 -3.06 -2.2131 8 8 8 8 8 8 4 4 5 5 6 6 10 11 10 13 11 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07380004000000000000000000000000000000000002C0000000000000000018000001C04100000000000C10004831007C810083004000024000050094000800100800800008008000008000000000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 cyanomethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 cyanomethyl-[4-(ethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]cyanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 cyanomethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 cyanomethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 cyanomethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 cyanomethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]cyanamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H11N7S/c1-3-12-7-13-8(15-9(14-7)17-2)16(6-11)5-4-10/h3,5H2,1-2H3,(H,12,13,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JSHJLJHAEHGDMZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.07966455 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H11N7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC(=N1)SC)N(CC#N)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC(=N1)SC)N(CC#N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.07966455 17 0 0 0 0 0 0 0 1 -1