56593028 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 8 8 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 2 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 11 17 20 9 10 11 5 6 11 12 14 8 9 26 27 10 28 29 30 31 32 33 13 14 15 16 34 18 35 19 36 18 19 37 38 21 22 23 39 24 40 25 41 25 42 43 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 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 38 39 40 41 42 43 2.5158 4.5981 3.917 4.0981 3.7891 5.0981 4.9997 4.0862 4.8952 3.417 3.5103 4.5981 4.5981 5.4071 3.732 5.4641 4.5981 3.732 5.4641 3.732 3.732 2.866 2.866 2 2 5.6062 5.1913 4.3962 3.5846 4.96 5.5152 3.0022 2.9154 5.9967 3.1951 6.001 3.1951 6.001 4.269 2.866 2.866 1.4631 1.4631 2.808 -3.4353 3.8261 2.1035 1.1525 2.1035 5.0286 5.4353 4.034 4.6921 2.9126 0.5647 -0.4353 1.1525 -0.9353 -0.9353 -2.4353 -1.9353 -1.9353 -3.9353 -4.9353 -3.4353 -5.4353 -3.9353 -4.9353 4.8996 5.6182 5.9722 5.7997 3.4174 4.034 5.1529 4.3277 0.9609 -0.6253 -0.6253 -2.2453 -2.2453 -5.2453 -2.8153 -6.0553 -3.6253 -5.2453 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 12 13 13 15 16 17 17 20 20 21 22 23 24 5 6 12 14 14 15 16 18 19 18 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 441 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000000000000000000000000000000162C0000030600000000000000001D000001E00080000000C0CC19E043D8693000400AA0334675000920C0420B2001E98203E7C988C66A284B11B863820E4CE1388E80790D0810E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-phenoxyphenyl)triazol-2-yl]-pyrrolidin-1-yl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-phenoxyphenyl)-2-triazolyl]-(1-pyrrolidinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-phenoxyphenyl)triazol-2-yl]-pyrrolidin-1-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-phenoxyphenyl)triazol-2-yl]-pyrrolidin-1-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-phenoxyphenyl)-1,2,3-triazol-2-yl]-pyrrolidin-1-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-phenoxyphenyl)triazol-2-yl]-pyrrolidino-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N4O2/c24-19(22-12-4-5-13-22)23-20-14-18(21-23)15-8-10-17(11-9-15)25-16-6-2-1-3-7-16/h1-3,6-11,14H,4-5,12-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UTTRPEVIXPGSLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.14297583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.14297583 25 0 0 0 0 0 0 0 1 -1