6400963 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 16 7 7 7 7 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 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 20 20 21 21 22 23 23 23 19 23 6 8 9 8 19 5 10 19 7 12 10 11 10 13 24 25 14 26 15 27 17 18 15 16 28 29 30 31 20 32 21 33 22 34 22 35 36 37 38 39 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 34 35 36 37 38 39 2.672 6.1767 4.3523 4.9917 3.9712 6.9857 6.6767 5.3677 6.1767 5.6767 7.3617 8.0011 7.0427 8.3822 8.704 9.0484 7.0427 7.9087 3.6493 7.9087 8.7748 8.7748 2 5.9646 5.5661 7.1633 8.1859 9.31 8.5861 9.4615 9.5108 6.5058 7.9087 7.9087 9.3117 9.3117 1.5408 1.5834 2.4592 -0.9822 -0.0697 -0.4252 -2.3933 -2.1846 -0.6575 -1.6086 -0.6575 0.9303 -1.6086 -2.3933 -0.4252 1.4303 -2.1846 -1.1939 -2.9303 2.4303 0.9303 -1.1939 2.9303 1.4303 2.4303 -1.7228 1.5129 0.8226 -2.9807 0.1666 -1.0627 -3.3434 -3.3926 -2.5172 2.7403 0.3103 3.5503 1.1203 2.7403 -1.3062 -2.182 -2.1394 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 6 6 7 7 8 11 12 13 13 14 17 18 20 21 6 8 8 19 5 10 19 7 12 10 11 10 14 15 17 18 15 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 401 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80004000000000000000000000000001600000003C608000000000005801FE00001C04080000000C08C11F04B3F0FF0C1008A2032662640092D42F6112A01DD8203874988868E2C0D9D194A408688802C8C8271080C00E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methyl-3-(methylthio)-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methyl-3-methylsulfanyl-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzyl-8-methyl-3-(methylthio)-[1,2,4]triazin[5,6-b]indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16N4S/c1-12-8-9-15-14(10-12)16-17(19-18(23-2)21-20-16)22(15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HKXVOEHFQHSAGU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.10956770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16N4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N(C3=C2N=NC(=N3)SC)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N(C3=C2N=NC(=N3)SC)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.10956770 23 0 0 0 0 0 0 0 1 -1