24793614 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 16 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 1 1 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 6 6 7 8 8 8 9 9 9 10 11 13 13 14 14 15 15 16 17 17 17 19 19 19 20 20 22 22 23 23 24 25 25 26 27 27 27 18 19 24 27 21 10 12 28 12 18 7 11 18 20 21 37 10 11 13 15 12 14 29 16 17 16 30 31 32 33 34 21 35 36 22 23 24 38 25 39 26 26 40 41 42 43 44 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 7.864 2.9773 5.9094 11.3687 9.5443 10.1838 9.1632 5.5427 11.8687 12.1777 10.8687 10.5597 12.5537 13.5742 13.1932 13.8961 14.2405 8.8414 7.192 4.5654 6.2147 4.26 3.8934 3.2827 2.916 2.6107 2 11.3687 12.3553 13.3779 14.502 13.7781 14.6536 14.7028 6.9576 7.7166 5.732 4.6767 4.0827 2.4994 2.0048 2.1312 1.394 1.8688 0.2078 1.2662 0.6311 1.1203 0.7648 -1.2033 -0.9946 -1.0617 -0.4185 0.5325 -0.4185 0.5325 -1.2033 -0.9946 0.7648 -0.0039 -1.7403 -0.0039 -0.5328 -0.85 -0.3211 0.1022 -1.5906 0.3139 -1.3789 -0.4266 1.4778 1.7403 -1.7907 1.3566 0.1273 -2.1534 -2.2026 -1.3272 -1.1068 -0.8634 -1.6521 0.5614 -2.181 -1.838 -0.2954 2.0838 1.6091 0.8719 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 9 9 9 10 11 13 14 15 20 20 22 23 24 25 10 12 12 18 7 11 18 10 11 13 15 12 14 16 16 22 23 24 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 524 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 00000371E07BB0004000000000000000000000000001600000003C608000000000005801FE00001E04180000000C0C85DF02B3F6FEC99408AA032772740092DC2FE132B01D9920367C988C6EE2C4F9DB94B4286EDC1BC8E82790D0C30E08000202000200001000040400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-methoxyphenyl)-2-[(8-methyl-5<I>H</I>-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazin[5,6-b]indol-3-yl)thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17N5O2S/c1-11-6-7-15-14(8-11)17-18(21-15)22-19(24-23-17)27-10-16(25)20-12-4-3-5-13(9-12)26-2/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AFAUBHIKMMFCKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.11029598 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17N5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NC4=CC(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NC4=CC(=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.11029598 27 0 0 0 0 0 0 0 1 -1