3563955 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 17 16 8 7 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 21 9 12 10 11 12 15 6 10 11 23 10 13 14 11 24 25 16 19 26 20 27 17 22 18 23 18 28 29 21 30 21 31 32 33 34 1 1 1 1 1 1 2 1 2 2 3 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 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 2.181 5.7567 4.7861 7.4888 3.308 3.9771 4.8907 3.4013 5.7567 3.808 4.8907 6.6227 2.4067 3.989 8.3548 6.6227 8.3548 7.4888 2 3.5823 2.5878 9.2208 5.7567 5.9688 6.3673 2.0423 4.6056 8.8917 7.4888 1.3834 3.9467 8.9108 9.7577 9.5308 -4.4283 1.9283 -0.5662 1.9283 0.0919 0.835 4.4283 -1.6877 0.9283 -0.7741 0.4283 2.4283 -1.7922 -2.4967 2.4283 3.4283 3.4283 3.9283 -2.7058 -3.4102 -3.5148 1.9283 3.9283 0.3457 1.036 -1.2906 -2.4319 3.7383 4.5483 -2.7706 -3.9118 1.3914 1.6183 2.4652 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 8 8 12 13 14 15 16 17 19 20 10 11 12 15 6 10 11 13 14 16 19 20 17 18 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 437 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 00000371C07BA0004400000000000000000000000001600000003C400000000000000001F000001E06080000000C0A85DE20B28192081448BA0725725400B2D0206D0F301A9831306ED808A6F2E1B7998E310864C801E8E98F98C8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylthio]-6-methyl-3-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-pyridine-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylthio]-6-methyl-nicotinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11ClN4OS/c1-10-2-3-12(8-18)16(19-10)23-9-14-20-21-15(22-14)11-4-6-13(17)7-5-11/h2-7H,9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FBIGHKWHILDJQV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.0342099 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11ClN4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=C(C=C1)C#N)SCC2=NN=C(O2)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=C(C=C1)C#N)SCC2=NN=C(O2)C3=CC=C(C=C3)Cl 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 2021.10.14 342.0342099 23 0 0 0 0 0 0 0 1 -1