1173246 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 16 8 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 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 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 25 25 26 26 27 27 28 28 29 16 22 23 30 50 30 9 11 16 7 11 16 23 24 45 10 12 14 15 13 17 19 15 20 18 21 31 18 32 33 34 35 36 37 38 39 40 41 42 23 43 44 25 26 27 46 28 47 29 30 29 48 49 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 5.8675 5.2462 4.0035 5.2927 7.1244 6.1782 5.5946 3.5998 7.9904 8.8564 7.1244 7.9744 7.9904 9.7664 8.8564 6.1782 8.8724 9.7745 7.1026 7.9904 10.6266 4.889 4.5783 3.2892 3.957 2.3107 3.6464 2 2.6678 4.3142 9.3934 8.87 10.3126 7.4064 6.5621 6.7988 7.3704 7.9904 8.6104 10.3104 11.1599 10.9428 4.2752 4.8684 3.1858 4.5637 1.8966 1.3933 2.4752 4.4176 -1.2047 0.6964 4.4984 3.3417 -2.4599 -3.7646 -2.9599 0.1583 -1.9599 -2.4599 -3.4599 -0.9184 -3.9599 -1.9531 -3.4599 -2.1552 -0.3907 -0.9115 -0.4285 -4.9599 -2.4631 -0.9984 -0.0479 1.1088 1.8531 1.315 2.8036 2.2656 3.0098 3.5479 -3.7699 0.2293 -0.6035 0.112 -0.1247 -0.9689 -4.9599 -5.5799 -4.9599 -2.9964 -2.7792 -1.9297 -1.0858 -1.6181 -0.3032 1.7253 0.8536 2.3934 3.5992 4.9599 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 9 9 10 10 11 12 13 14 17 24 24 25 26 27 28 9 11 16 7 11 16 10 12 14 15 13 17 15 18 18 25 26 27 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001600000003C6080000000000058B1F400001E04180800000C0885DF00B3F8FFCC1A08AA0327F27C0092D42B6502B01D9821206CD8882EF2C09D9184F10864DC03C8D9A7BCC8E08EC0000240001200008000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[1-oxo-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]ethyl]amino]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanoylamino]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl]amino]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N4O3S/c1-12-7-8-13(2)19-17(12)9-14(3)20-24-25-22(26(19)20)30-11-18(27)23-16-6-4-5-15(10-16)21(28)29/h4-10H,11H2,1-3H3,(H,23,27)(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HBLVBZWVYVFLJM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.12561169 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C=C(C3=NN=C(N3C2=C(C=C1)C)SCC(=O)NC4=CC=CC(=C4)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C=C(C3=NN=C(N3C2=C(C=C1)C)SCC(=O)NC4=CC=CC(=C4)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.12561169 30 0 0 0 0 0 0 0 1 -1