24789347 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 7 7 7 6 6 6 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 2 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 15 3 5 10 4 11 6 27 28 8 9 12 13 15 12 29 13 30 11 31 14 32 33 17 18 16 19 20 21 34 22 35 24 36 25 37 23 38 23 39 40 26 41 26 42 43 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 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 38 39 40 41 42 43 4.8907 4.8907 3.9771 3.308 5.7567 5.7567 5.7567 4.8907 6.6227 4.7861 3.808 4.8907 6.6227 3.4013 5.7567 6.6227 2.4067 3.989 7.4888 6.6227 2 3.5823 2.5878 8.3548 7.4888 8.3548 5.9688 6.3673 4.3537 7.1597 5.2469 4.3537 7.1597 2.0423 4.6056 7.4888 6.0858 1.3834 3.9467 2.3356 8.8917 7.4888 8.8917 3.7215 -1.2785 -0.8717 -1.6149 -0.7785 0.2215 2.2215 0.7215 0.7215 -2.273 -2.4809 1.7215 1.7215 -3.3944 3.2215 3.7215 -3.499 -4.2035 3.2215 4.7215 -4.4125 -5.117 -5.2215 3.7215 5.2215 4.7215 -1.3611 -0.6708 0.4115 0.4115 -2.6878 2.0315 2.0315 -2.9974 -4.1386 2.6015 5.0315 -4.4773 -5.6186 -5.7879 3.4115 5.8415 5.0315 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 4 6 6 7 7 8 9 10 14 14 16 16 17 18 19 20 21 22 24 25 3 10 4 11 8 9 12 13 12 13 11 17 18 19 20 21 22 24 25 23 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003060C000000000000001D400001E00080000000C0CC19E043C8092080000AA03B477440082040435920018D8213874D80860B2C09511942108608000C8C9871888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl-[4-[(4-phenyl-1-triazolyl)methyl]phenyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl-[4-[(4-phenyl-1,2,3-triazol-1-yl)methyl]phenyl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H17N3O/c26-22(19-9-5-2-6-10-19)20-13-11-17(12-14-20)15-25-16-21(23-24-25)18-7-3-1-4-8-18/h1-14,16H,15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKHPFGWUHGKRRF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.137162174 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H17N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CN(N=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CN(N=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.137162174 26 0 0 0 0 0 0 0 1 -1