658532 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 8 8 8 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 2 2 3 4 4 4 5 6 7 7 8 8 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 21 21 21 22 23 10 20 21 20 5 7 10 6 9 9 12 10 11 13 14 15 20 16 24 18 25 17 26 19 27 17 28 29 19 30 31 22 32 33 23 34 2 1 1 2 1 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 3 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 4.3211 5.9209 4.6318 4.6783 5.2619 4.6783 3.732 5.9674 3.732 4.9889 6.2781 2.866 6.6353 2.866 7.2566 2 2 7.6138 7.9244 5.6103 6.8994 7.2101 7.5208 2.866 6.4427 2.866 7.4492 1.4631 1.4631 8.0279 8.5311 6.92 7.5132 7.7134 -0.6521 1.4551 0.2984 -2.347 -3.1517 -3.9564 -2.6517 -1.1902 -3.6517 -1.3964 -0.2397 -2.1517 -1.9345 -4.1517 -0.0335 -2.6517 -3.6517 -1.7283 -0.7778 0.5046 1.6613 2.6118 3.5624 -1.5317 -2.5238 -4.7717 0.5558 -2.3417 -3.9617 -2.1898 -0.6499 1.0417 1.574 4.1517 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 7 8 8 9 11 12 13 14 15 16 18 5 7 6 9 9 12 11 13 14 15 16 18 17 19 17 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 513 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B300000000000000000000000000000016000000030600000000000005801F400001E00080000000C08A19E0230C8B2080400EA1B25F25C008204042512001A9821307CD80866B2C0B59996310864C401C8E987BFC8A08E80000000001000200000000000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-benzotriazolyl(oxo)methyl]benzoic acid prop-2-ynyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-ynyl 2-(benzotriazol-1-ylcarbonyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzotriazole-1-carbonyl)benzoic acid propargyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H11N3O3/c1-2-11-23-17(22)13-8-4-3-7-12(13)16(21)20-15-10-6-5-9-14(15)18-19-20/h1,3-10H,11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CSUAPNQISCNOJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.08004122 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H11N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C#CCOC(=O)C1=CC=CC=C1C(=O)N2C3=CC=CC=C3N=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C#CCOC(=O)C1=CC=CC=C1C(=O)N2C3=CC=CC=C3N=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.08004122 23 0 0 0 0 0 0 0 1 1