2958396 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 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 8 10 14 18 15 18 5 10 11 8 25 7 10 11 9 24 12 13 16 14 26 17 27 15 17 19 20 28 29 30 21 31 22 32 23 33 23 34 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 1 5 9 24 3 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 6.8891 10.5379 10.5379 5.4109 6.0801 5.2439 4.3361 6.9936 7.8596 5.9109 4.4391 8.7257 7.8596 9.5917 9.5917 3.6948 8.7257 11.1215 3.901 2.7443 3.1567 2 2.2062 6.9612 5.9512 8.7257 7.3227 8.7257 11.5824 11.5824 4.4904 2.6164 3.2846 1.4107 1.7448 1.0248 -0.165 -1.7745 0.3667 -0.3765 1.9697 1.5646 0.0303 -0.4697 1.2327 0.5759 0.0303 -1.4697 -0.4697 -1.4697 -0.092 -1.9697 -0.9697 -1.0705 0.2187 -1.7383 -0.4491 -1.4276 -0.5889 -0.9829 0.6503 -1.7797 -2.5897 -1.3844 -0.555 -1.2631 0.8254 -2.345 -0.2565 -1.8417 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 8 9 9 12 13 14 15 16 16 19 20 21 22 10 11 7 10 11 9 12 13 14 17 15 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 436 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 1 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 00000371C07BB000400000000000000000000000000162C4800030600000000016004801D000001E04180000000C04C5DB07B11E866A1408A2022262240092D80B6020B01DA8A0268C989D2EA2A4B91BA4302A64C8130EA807B0D0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12N4O2S/c1-2-4-10(5-3-1)14-17-18-16-20(14)19-15(23-16)11-6-7-12-13(8-11)22-9-21-12/h1-8,15,19H,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XODSUAQJGIRARS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.06809681 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)C3NN4C(=NN=C4S3)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)C3NN4C(=NN=C4S3)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.06809681 23 1 0 1 0 0 0 0 1 -1