24792386 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 9 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 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 12 14 14 15 15 16 17 18 18 18 19 19 21 21 22 22 23 23 23 25 25 26 26 28 28 28 20 23 16 27 28 24 11 13 29 13 20 9 12 18 24 35 20 11 12 14 15 13 16 30 17 31 17 32 19 33 34 21 22 25 36 26 37 24 38 39 27 40 27 41 42 43 44 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 8.964 15.3404 2.9773 7.0093 12.4687 10.6442 11.2837 6.6426 10.2632 12.9687 13.2777 11.9687 11.6596 13.6536 14.2931 14.6741 14.996 5.6653 4.9933 9.9413 4.016 5.2987 8.292 7.3146 3.344 4.6267 3.6493 2 12.4687 13.4552 14.4778 15.602 5.8998 5.1408 6.832 3.8266 5.9046 8.0575 8.8165 2.738 4.816 2.1312 1.394 1.8688 1.2437 -0.7043 -2.7763 1.6671 2.1563 1.8007 -0.1673 -0.0257 0.0414 0.6174 1.5685 0.6174 1.5685 -0.1673 1.8007 0.0414 1.032 0.186 -0.5546 1.032 -0.3429 -1.5068 0.5032 0.7148 -1.0835 -2.2474 -2.0357 -2.5646 2.7763 -0.7547 2.3926 1.1633 0.7599 0.5165 -0.6161 0.2475 -1.6381 -0.0708 0.1726 -0.9522 -2.8378 -1.9586 -2.4334 -3.1705 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 10 10 10 11 12 14 15 16 19 19 21 22 25 26 11 13 13 20 9 12 20 11 12 14 15 13 16 17 17 21 22 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 537 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1004000000000000000000000000001600000003C608000000000005801FE00001F04180000000C0CC5DF0EB3F6FEC99408AA032772740092DC2FE132B01D99A03E7C988C6EE2C4F9DB94B4286CDE13C8E82790D0820E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-[(4-methoxyphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(8-fluoro-5<I>H</I>-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-<I>N</I>-[(4-methoxyphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(8-fluoranyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(8-fluoro-5H-[1,2,4]triazin[5,6-b]indol-3-yl)thio]-N-p-anisyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16FN5O2S/c1-27-13-5-2-11(3-6-13)9-21-16(26)10-28-19-23-18-17(24-25-19)14-8-12(20)4-7-15(14)22-18/h2-8H,9-10H2,1H3,(H,21,26)(H,22,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IZHDKVZBIBHZCQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.10087411 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16FN5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(C4=C(N3)C=CC(=C4)F)N=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(C4=C(N3)C=CC(=C4)F)N=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.10087411 28 0 0 0 0 0 0 0 1 -1