1475818 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 17 8 8 7 7 7 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 2 2 3 4 4 4 5 5 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 11 12 11 6 14 15 6 13 8 9 10 11 21 22 23 24 25 26 27 28 29 13 30 31 14 32 16 17 18 33 19 34 20 35 20 36 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 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 2.866 3.5471 5.1294 2.866 2.366 2.057 3.7281 3.3214 4.6417 2.8146 4.1349 3.9538 3.366 3.675 2.866 3.732 2 3.732 2 2.866 3.8878 3.0692 2.755 4.8938 5.2081 4.3895 2.5624 2.2482 3.0668 4.3845 4.4678 4.2647 4.269 1.4631 4.269 1.4631 -4.9488 2.3126 3.0171 -0.9488 0.5901 -0.361 4.0352 4.9488 4.442 3.6285 3.1217 1.3991 0.5901 -0.361 -1.9488 -2.4488 -2.4488 -3.4488 -3.4488 -3.9488 5.2009 5.5152 4.6966 3.8756 4.6941 5.0084 4.1949 3.3763 3.0621 0.9531 1.7458 -0.5526 -2.1388 -2.1388 -3.7588 -3.7588 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 13 15 15 16 17 18 19 6 14 6 13 14 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E073300004000000000000000000000000016000000030000000000000000001C000001E02080000000E0AE196263EC892080400AA0134F74C04820424319700189801387E880A6462C1B399972008628000C8E8071000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropanoic acid [1-(4-chlorophenyl)-4-triazolyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methyl 2,2-dimethylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropionic acid [1-(4-chlorophenyl)triazol-4-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H16ClN3O2/c1-14(2,3)13(19)20-9-11-8-18(17-16-11)12-6-4-10(15)5-7-12/h4-8H,9H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NEKPNXOTAQDEQZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.0931045 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H16ClN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.75 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)OCC1=CN(N=N1)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)OCC1=CN(N=N1)C2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.0931045 20 0 0 0 0 0 0 0 1 -1