5770870 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 16 8 7 7 7 7 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 2 2 3 3 3 4 4 5 5 6 7 7 7 8 9 11 11 12 12 13 14 14 14 15 17 17 17 18 18 18 19 19 19 14 16 13 19 8 10 20 10 16 6 9 16 8 9 11 12 10 13 21 15 22 15 17 18 23 24 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 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 3.6493 10.0258 7.154 5.3296 5.9691 4.9486 7.654 7.963 6.654 6.345 8.339 8.9784 9.3595 2.9773 9.6814 4.6267 2 3.2827 11.0047 7.154 8.1406 9.1632 3.5833 10.2873 2.1312 1.394 1.8688 2.6923 3.472 3.8731 11.1313 11.6117 10.8781 0.2078 -1.7403 1.1203 0.7648 -1.2033 -0.9946 -0.4185 0.5325 -0.4185 0.5325 -1.2033 0.7648 -0.9946 -0.5328 -0.0039 -0.0039 -0.3211 -1.485 -1.5362 1.7403 -1.7907 1.3566 -0.664 0.1273 0.2848 -0.1899 -0.9271 -1.6744 -2.0754 -1.2957 -2.1431 -1.4096 -0.9292 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 7 7 8 9 11 12 13 8 10 10 16 6 9 16 8 9 11 12 10 13 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 317 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A0004000000000000000000000000001600000003C400000000000005801FE00001E04180000000C0C85DF02B3F6FEC99408A2032662640092DC2FE132B01D9920367C988C6EE2C4F9DB94B4286CD813C8E827B0D0B20E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-isopropylsulfanyl-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methoxy-3-(propan-2-ylthio)-5H-[1,2,4]triazino[5,6-b]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methoxy-3-propan-2-ylsulfanyl-5<I>H</I>-[1,2,4]triazino[5,6-b]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methoxy-3-propan-2-ylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methoxy-3-propan-2-ylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(isopropylthio)-8-methoxy-5H-[1,2,4]triazin[5,6-b]indole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N4OS/c1-7(2)19-13-15-12-11(16-17-13)9-6-8(18-3)4-5-10(9)14-12/h4-7H,1-3H3,(H,14,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JNPLFCZSOIJARC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.08883226 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)SC1=NC2=C(C3=C(N2)C=CC(=C3)OC)N=N1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)SC1=NC2=C(C3=C(N2)C=CC(=C3)OC)N=N1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.08883226 19 0 0 0 0 0 0 0 1 -1