2981331 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 8 8 10 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 12 20 14 23 13 7 9 13 9 10 28 9 11 11 21 25 12 26 27 14 16 15 17 19 21 18 29 22 30 20 31 24 32 33 34 23 35 36 25 37 38 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 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 30 31 32 33 34 35 36 37 38 6.926 4.7215 2 3.732 4.8535 5.3147 3.8366 3.732 4.6456 5.8046 4.8147 6.0125 2.866 5.2215 2.866 5.3434 6.1996 5.8434 2 6.8215 3.732 6.3041 5.3906 2 2.866 6.4242 5.8908 4.3928 4.7267 6.6604 5.5912 1.4631 7.2822 4.269 6.8411 5.2617 1.4631 2.866 -2.8008 3.26 0.278 0.278 -1.1068 0.6144 1.2726 -2.722 -0.1287 -1.4159 1.4805 -2.394 -0.222 2.394 -1.222 -3.1372 2.6019 -4.0032 -1.722 -3.7953 -1.722 3.5964 4.0032 -2.722 -3.222 -1.3942 -0.8019 -1.5217 -3.0724 2.1871 -4.5696 -1.412 -4.2101 -1.412 3.9064 4.6096 -3.032 -3.842 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 6 6 7 8 8 12 14 15 15 16 17 18 19 22 24 12 20 14 23 7 9 9 11 11 21 25 16 17 19 21 18 22 20 24 23 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB0004000000000000000000000000001624480002C000000000000000001FE00001E04180000000C04E5DB06BD9596C81448AE02BB77F4049388AB372AB05FD8B9BE6CD88E2EFAE4FDBB8739A8FCC913F8E9C69811020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-furyl)-5-(2-thienylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-furanyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-furyl)-5-(2-thenylamino)-1,2,4-triazol-1-yl]-(3-pyridyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13N5O2S/c23-16(12-4-1-7-18-10-12)22-17(19-11-13-5-3-9-25-13)20-15(21-22)14-6-2-8-24-14/h1-10H,11H2,(H,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TXWBMUBXCIYFDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.07899585 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H13N5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.07899585 25 0 0 0 0 0 0 0 1 -1