55469994 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 41 42 43 44 45 46 47 48 9 8 8 8 7 7 7 7 7 6 6 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 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 19 21 21 22 23 23 24 25 26 26 26 27 27 27 28 28 28 18 22 27 24 28 17 10 17 33 7 8 12 20 9 20 11 29 30 13 14 17 31 32 18 34 19 35 20 21 23 18 19 26 36 22 37 24 25 38 25 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 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 36 37 38 39 40 41 42 43 44 45 46 47 48 3.989 3.4812 5.2132 5.5267 3.9444 4.7132 4.4042 5.7132 6.0223 4.3511 3.7634 4.1254 4.1701 2.7688 5.2132 2.5878 4.5322 3.5823 2.181 5.2132 4.3472 4.3472 6.0793 5.2132 6.0793 2 2.6152 6.0793 4.8651 4.7818 3.6114 3.6948 3.3278 4.7867 2.5167 1.5644 3.8103 6.6162 6.6162 2.5016 1.6356 1.4984 2.9252 2.0782 2.3052 5.7693 6.6162 6.3893 6.4646 -4.9646 -5.9646 1.4014 2.1059 -0.4257 -1.3768 -0.4257 -1.3768 3.0194 3.8284 0.3833 4.742 3.7239 -2.9646 5.4465 1.2969 5.551 4.5329 -1.9646 -3.4646 -4.4646 -3.4646 -4.9646 -4.4646 6.2555 -4.4646 -6.4646 2.6727 3.4654 0.73 -0.0627 2.0411 4.8068 3.1575 4.4681 -3.1546 -3.1546 -4.7745 6.6199 6.7571 5.8911 -3.9276 -4.1546 -5.0015 -7.0015 -6.7746 -5.9276 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 9 11 11 13 14 15 15 16 16 21 22 23 24 7 8 20 9 20 13 14 18 19 21 23 18 19 22 24 25 25 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 514 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB10000000000000000000000000000016000000030600000000000000001D000001F00180000000C04C19B0E331686C00400AA022372300092080220A0001C88A0AE8C980D66A284B11B94302A64DE118AA807B0D0100E6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3-fluoro-4-methyl-phenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-<I>N</I>-[(3-fluoro-4-methylphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[(3-fluoranyl-4-methyl-phenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3-fluoro-4-methyl-benzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20FN5O3/c1-12-4-5-13(8-15(12)20)10-21-18(26)11-25-23-19(22-24-25)14-6-7-16(27-2)17(9-14)28-3/h4-9H,10-11H2,1-3H3,(H,21,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJNNEYSDSUSXAV-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 2021.05.07 385.15501768 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20FN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)CNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)CNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.15501768 28 0 0 0 0 0 0 0 1 -1