24881404 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 49 50 51 52 53 54 55 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 18 19 19 20 20 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 15 16 5 55 15 17 43 16 48 8 24 25 8 23 10 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 19 20 21 22 23 21 44 22 45 46 47 24 49 26 27 28 50 29 51 30 52 30 53 54 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 5.135 4.269 2.5369 6.8671 2.5369 7.3671 6.058 6.3671 5.135 4.269 5.135 4.269 6.001 3.403 6.001 3.403 6.8671 6.8671 6.001 7.7331 6.001 7.7331 6.8671 7.6761 7.9548 8.9494 7.5481 9.5372 8.1359 9.1304 5.3471 5.7456 4.0569 3.6584 4.923 4.5244 4.481 4.8796 6.2131 6.6116 3.1909 2.7924 7.404 5.4641 8.27 5.4641 8.27 2 8.2657 9.2015 6.9315 10.1538 7.8837 9.4948 2 -0.1302 -6.6302 -7.6302 -0.1302 -6.6302 5.4086 4.4576 5.4086 -3.1302 -3.6302 -2.1302 -4.6302 -1.6302 -5.1302 -0.6302 -6.1302 0.8698 2.8698 1.3698 1.3698 2.3698 2.3698 3.8698 4.4576 6.2176 6.1131 7.1312 6.9221 7.9402 7.8357 -3.7128 -3.0226 -3.0476 -3.7379 -1.5476 -2.2379 -5.2128 -4.5226 -2.2128 -1.5226 -4.5476 -5.2379 -0.4402 1.0598 1.0598 2.6798 2.6798 -6.3202 4.266 5.5467 7.196 6.8573 8.5066 8.3373 -7.9402 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 17 17 18 18 19 20 23 25 25 26 27 28 29 8 24 8 23 19 20 21 22 21 22 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 533 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00000000000000000000000000000016000000030600000000000000001D000001E001C0800000C08C19E043CC092D80000AA03357754008204243192003898213874980860F2C09191942008609400C8C8071888808E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(hydroxyamino)-8-oxo-N-[4-(1-phenyltriazol-4-yl)phenyl]octanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-hydroxy-N-[4-(1-phenyl-4-triazolyl)phenyl]octanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>&apos;-hydroxy-<I>N</I>-[4-(1-phenyltriazol-4-yl)phenyl]octanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-hydroxy-N-[4-(1-phenyltriazol-4-yl)phenyl]octanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-oxidanyl-N-[4-(1-phenyl-1,2,3-triazol-4-yl)phenyl]octanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(hydroxyamino)-8-keto-N-[4-(1-phenyltriazol-4-yl)phenyl]caprylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25N5O3/c28-21(10-6-1-2-7-11-22(29)25-30)23-18-14-12-17(13-15-18)20-16-27(26-24-20)19-8-4-3-5-9-19/h3-5,8-9,12-16,30H,1-2,6-7,10-11H2,(H,23,28)(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QWGBIRYNINWQMY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.19573968 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(N=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(N=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.19573968 30 0 0 0 0 0 0 0 1 -1