646999 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 8 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 2 2 3 4 4 5 5 5 6 6 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 3 7 7 10 10 16 18 6 7 8 9 11 13 19 14 20 12 21 22 23 15 16 14 24 25 17 26 27 18 28 29 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 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 5.4791 3.8611 5.1701 2 4.6701 3.8041 4.6701 5.5361 3.8041 4.1701 2.938 3.5823 5.5361 4.6701 3.989 2.5878 3.4013 2.4067 6.073 3.2671 3.248 2.4011 2.628 6.073 4.6701 4.6056 2.3356 3.6534 2.0423 0.0526 0.0526 1.0036 2.5171 -1.5352 -2.0352 -0.5352 -2.0352 -3.0352 1.0036 -1.5352 1.8126 -3.0352 -3.5352 2.7262 1.7081 3.5352 3.4307 -1.7252 -3.3452 -0.9983 -1.2252 -2.0722 -3.3452 -4.1552 2.791 1.1417 4.1016 3.9323 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 4 4 5 5 6 8 9 12 12 13 15 17 3 7 7 10 10 16 18 6 8 9 13 14 15 16 14 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 274 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07320000000000000000000000000000001600000003C400000000000000001F000001E00040000000C00C19B043F9096181000A902337776008280293502A029D821386CD8882EF2C0DD9184310864C503C8C98798C8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(o-tolyl)-3-(3-pyridyl)-1,2,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methylphenyl)-3-(3-pyridinyl)-1,2,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(o-tolyl)-3-(3-pyridyl)-1,2,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11N3O/c1-10-5-2-3-7-12(10)14-16-13(17-18-14)11-6-4-8-15-9-11/h2-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CRTXHVXRSFHBOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.090211983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C2=NC(=NO2)C3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C2=NC(=NO2)C3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.090211983 18 0 0 0 0 0 0 0 1 -1