5309837 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 16 8 7 7 7 7 6 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 2 3 3 3 4 4 5 6 6 7 9 9 10 11 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 7 11 13 5 7 8 8 10 12 8 12 9 10 22 15 13 23 24 16 14 17 18 25 26 27 28 29 30 19 31 20 32 21 33 21 34 35 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 5.4641 5.4641 6.3301 5.4641 7.2764 7.2764 5.4641 6.3301 4.5981 4.5981 4.5981 7.86 4.5981 3.732 3.732 8.86 3.732 2.866 2.866 2 2 4.0611 3.9875 4.386 3.422 3.1951 4.042 8.86 9.48 8.86 4.269 2.866 2.866 1.4631 1.4631 -0.25 1.75 -1.75 -3.25 -1.4453 -3.0547 -1.25 -2.75 -1.75 -2.75 0.25 -2.25 1.25 1.75 -3.25 -2.25 2.75 1.25 3.25 1.75 2.75 -1.44 0.3577 -0.3326 -2.7131 -3.56 -3.7869 -2.87 -2.25 -1.63 3.06 0.63 3.87 1.44 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 6 6 7 9 14 14 17 18 19 20 5 7 8 8 10 12 8 12 9 10 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 375 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A0004000000000000000000000000001600000003C400000000000005801F000001E04080000000C0C85DF00B39196081008AA03A672640092D42B650AB01D98393064D8882832E0DDD084A50C68880268C9A70888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenyl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]-1-phenylethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenyl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]-1-phenyl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14N4OS/c1-10-8-14(19-15(16-10)17-11(2)18-19)21-9-13(20)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SPGYFZIJBSMMEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.08883226 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=NC(=NN2C(=C1)SCC(=O)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=NC(=NN2C(=C1)SCC(=O)C3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.08883226 21 0 0 0 0 0 0 0 1 -1