645727 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 38 39 40 16 9 8 8 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 1 1 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 10 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 11 15 24 12 17 18 8 9 11 7 8 11 10 13 25 26 12 14 16 27 28 29 17 30 18 31 32 33 34 35 36 19 20 21 22 37 23 38 24 39 24 40 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 38 39 40 3.732 2.866 6.2566 2 4.7026 6.1808 5.5116 5.6808 3.9595 6.0875 4.5981 5.5875 3.0084 7.0656 3.732 4.593 7.1702 2.866 2.866 2 3.732 2 3.732 2.866 4.448 3.6684 2.8168 2.4188 3.2 7.5264 3.9441 4.3426 4.6578 3.9764 4.5282 7.7071 1.4631 4.269 1.4631 4.269 0.6374 -4.8626 4.8626 -0.3626 2.1319 1.4738 0.7307 2.3399 2.8011 3.2534 1.1374 4.1194 2.4921 3.4613 -0.3626 4.224 4.4558 -0.8626 -1.8626 -2.3626 -2.3626 -3.3626 -3.3626 -3.8626 3.1828 3.3485 3.0817 2.3005 1.9024 3.0465 -0.9452 -0.2549 4.8406 4.2888 3.6074 4.7658 -2.0526 -2.0526 -3.6726 -3.6726 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 7 10 10 14 19 19 20 21 22 23 12 17 8 11 7 8 11 12 14 17 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 434 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B310040000000000000000000000000016240000030000000000000000001F000001F04080000000C04E5DB0EB314870C1448AA02AA72A40092D80B6420B01DC8212E0CD88C2EBAA4BD1B863928E6C81388A987AC88808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-ethyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-ethyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]-1-(4-fluorophenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-ethyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]thio]-1-(4-fluorophenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16FN3O2S/c1-3-21-16(14-8-9-23-11(14)2)19-20-17(21)24-10-15(22)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYNCAVWXFPWLDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.09472610 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16FN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)F)C3=C(OC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)F)C3=C(OC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.09472610 24 0 0 0 0 0 0 0 1 -1