848023 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 7 7 7 7 6 6 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 2 3 3 4 4 5 6 7 7 7 8 8 10 10 11 12 12 12 14 14 14 15 15 15 17 17 17 18 18 19 19 20 20 21 21 22 9 12 13 16 9 10 5 13 16 23 8 11 15 9 23 11 17 24 13 25 26 16 18 19 27 28 29 30 31 32 20 33 21 34 22 35 22 36 37 1 1 1 1 1 2 1 2 2 3 1 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 36 37 5.7567 4.7861 7.4888 3.9771 3.308 4.8907 7.4888 6.6227 6.6227 8.3548 8.3548 5.7567 4.8907 3.4013 7.4888 3.808 9.2208 2.4067 3.989 2 3.5823 2.5878 5.7567 8.8917 5.9688 6.3673 8.1088 7.4888 6.8688 8.9108 9.7577 9.5308 2.0423 4.6056 1.3834 3.9467 2.3356 1.2215 -1.273 1.2215 0.1283 -0.6149 3.7215 3.2215 2.7215 1.7215 1.7215 2.7215 0.2215 -0.2785 -2.3944 4.2215 -1.4809 1.2215 -2.499 -3.2035 -3.4125 -4.117 -4.2215 3.2215 3.0315 -0.3611 0.3292 4.2215 4.8415 4.2215 0.6846 0.9115 1.7585 -1.9974 -3.1386 -3.4773 -4.6186 -4.7879 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 7 7 8 10 14 14 18 19 20 21 13 16 9 10 5 13 16 8 11 9 11 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371C07BA0004000000000000000000000000001600000003C400000000000000001F000001E04080000000C0885DE00B28192081448BA0725725400B2D0206D0A301A9831306CD808A6F2E0B5998E310864C801E8E98F98C8208E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylthio]-3-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylthio]nicotinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14N4OS/c1-11-8-12(2)19-17(14(11)9-18)23-10-15-20-21-16(22-15)13-6-4-3-5-7-13/h3-8H,10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GFBPVKIACSQGSE-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 2021.10.14 322.08883226 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H14N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=C1C#N)SCC2=NN=C(O2)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=C1C#N)SCC2=NN=C(O2)C3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.08883226 23 0 0 0 0 0 0 0 1 -1