651883 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 38 39 40 41 42 43 44 45 16 8 8 7 7 7 7 7 6 6 6 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 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 15 16 18 19 9 13 32 13 14 13 15 14 17 34 14 15 10 11 12 23 24 25 26 27 28 29 30 31 18 19 33 20 35 36 21 22 37 38 39 40 41 42 43 44 45 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 38 39 40 41 42 43 44 45 4.732 4.732 6.4641 3 4.732 3.866 6.4641 5.5981 3 3 2 4 3.866 5.5981 4.732 5.5981 7.3301 5.5981 6.4641 8.1962 6.4641 7.3301 3.62 3 2.38 2 1.38 2 4 4.62 4 2.4631 5.5981 6.4641 6.9316 7.7287 8.5062 8.7331 7.8862 6.1541 7.001 6.7741 7.0201 7.8671 7.6401 -1.5 -3.5 -0.5 1.5 1.5 0 1.5 0 2.5 3.5 2.5 2.5 1 1 -0.5 -2 1 -3 -1.5 1.5 -3.5 -2 3.5 4.12 3.5 3.12 2.5 1.88 1.88 2.5 3.12 1.19 -1.38 2.12 0.5251 0.5251 0.9631 1.81 2.0369 -4.0369 -3.81 -2.9631 -2.5369 -2.31 -1.4631 8 8 8 8 8 8 5 5 6 6 8 8 13 14 13 15 14 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 385 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B0004000000000000000000000000000000000002C0000000000000000018000001E04100000000C8CC5C004831006C810082800801024000050094000900100810800008008122808000000000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]pentane-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]thio]pentane-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(<I>tert</I>-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]pentane-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]pentane-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]pentane-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[4-(tert-butylamino)-6-(ethylamino)-s-triazin-2-yl]thio]pentane-2,4-dione InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H23N5O2S/c1-7-15-11-16-12(19-14(4,5)6)18-13(17-11)22-10(8(2)20)9(3)21/h10H,7H2,1-6H3,(H2,15,16,17,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AJKLTOXJWZAGFC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.15724617 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H23N5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.43 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC(=N1)SC(C(=O)C)C(=O)C)NC(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC(=N1)SC(C(=O)C)C(=O)C)NC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.15724617 22 0 0 0 0 0 0 0 1 -1