648856 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 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 3 3 3 4 4 4 5 6 6 8 8 8 9 9 10 11 12 12 13 13 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 10 11 14 14 16 30 5 19 24 7 7 24 9 10 13 11 12 14 15 17 25 26 27 28 18 29 20 21 18 31 32 22 23 22 33 23 34 35 36 37 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 4.6783 6.7619 6.7619 10.7619 11.3497 12.3007 12.3007 4.6783 3.732 5.2619 3.732 2.866 4.9889 6.2619 2.866 7.7619 2 2 9.7619 8.2619 8.2619 9.2619 9.2619 11.3497 2.866 5.5783 5.1815 4.3996 2.866 6.4519 1.4631 1.4631 7.9519 7.9519 9.5719 9.5719 11.1581 -0.8163 0.8544 -0.8776 -0.8776 -1.6866 -0.3776 -1.3776 0.7931 0.4884 -0.0116 -0.5116 0.9884 1.7436 -0.0116 -1.0116 -0.8776 0.4884 -0.5116 -0.8776 -0.0116 -1.7436 -0.0116 -1.7436 -0.0686 1.6084 1.551 2.333 1.9363 -1.6316 -1.4146 0.7984 -0.8216 0.5253 -2.2806 0.5253 -2.2806 0.521 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 6 8 8 9 9 11 12 15 16 16 17 19 19 20 21 10 11 5 24 7 7 24 9 10 11 12 15 17 18 20 21 18 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 454 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB00000000000000000000000000000016240000030600000000000004801FC00001E00180000000C0C81980437D6C6C80440AA02A5537402820C2335A2801D8801CE6CC88E2632C4BDBF873928E4D413D8E9A798DFE2EE80008000000800000001000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-(tetrazol-1-yl)phenyl]benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-(1-tetrazolyl)phenyl]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-<I>N</I>-[4-(tetrazol-1-yl)phenyl]-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-(tetrazol-1-yl)phenyl]-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-N-[4-(tetrazol-1-yl)phenyl]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13N5O2/c1-11-14-4-2-3-5-15(14)24-16(11)17(23)19-12-6-8-13(9-7-12)22-10-18-20-21-22/h2-10H,1H3,(H,19,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UFNWNQKMTUROKZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.10692467 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(OC2=CC=CC=C12)C(=O)NC3=CC=C(C=C3)N4C=NN=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(OC2=CC=CC=C12)C(=O)NC3=CC=C(C=C3)N4C=NN=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.10692467 24 0 0 0 0 0 0 0 1 -1