977140 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 8 8 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 2 2 3 3 4 5 5 5 6 7 7 8 8 8 10 11 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 12 21 14 20 11 22 9 6 9 12 10 10 12 9 11 13 14 15 16 23 18 17 24 17 25 26 19 27 20 28 29 30 31 32 33 34 35 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 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 6.5856 6.4535 2.866 3.732 5.4641 5.5686 7.0468 4.5981 4.5981 6.5468 3.732 6.3776 5.4641 6.9535 3.732 5.4641 4.5981 7.9317 8.0362 7.1226 7.5366 2 6.001 3.1951 6.001 4.5981 8.3924 8.5731 6.9937 7.345 8.1263 7.7282 1.69 1.4631 2.31 -1.4975 2.8694 -1.6126 -0.1126 -0.1126 0.8819 0.2238 -1.6126 -0.6126 1.0899 -2.1126 -0.5193 -2.1126 2.0034 -3.1126 -3.1126 -3.6126 2.2113 3.2058 3.6126 -1.8065 -2.1126 -1.8026 -3.4226 -3.4226 -4.2326 1.7965 3.5158 4.219 -2.3961 -1.9981 -1.2168 -1.5756 -2.4226 -2.6495 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 7 7 8 8 11 13 14 15 16 18 19 14 20 6 12 10 10 12 11 13 15 16 18 17 17 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 398 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300040000000000000000000000000016240000030000000000000000001F000001E04080000000C04A19B02B31686081448AA02AB72B40492D80B6620A01F8821A60CD88E2EB684BD3B873968EEE91318A98798D9228E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-furyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-furanyl)-5-(methylthio)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-furyl)-5-(methylthio)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FLJAMCIHLYTQCT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.06776246 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)N2C(=NC(=N2)C3=CC=CO3)SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)N2C(=NC(=N2)C3=CC=CO3)SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.06776246 22 0 0 0 0 0 0 0 1 -1