30479 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 16 8 7 7 7 7 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 3 3 3 4 4 5 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 14 14 14 13 14 12 6 12 13 5 8 13 24 25 8 9 10 11 12 15 16 17 18 19 20 21 22 23 26 27 28 1 1 2 1 1 1 1 2 2 1 1 1 1 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 6.3301 2.866 4.5981 4.5981 5.4641 4.5981 2.866 3.732 2 3.366 2.366 3.732 5.4641 7.1962 1.69 1.4631 2.31 2.8291 3.676 3.903 2.903 2.056 1.8291 5.135 4.0611 6.8862 7.7331 7.5062 0.778 0.778 0.778 -1.222 -0.722 1.778 -1.222 -0.722 -1.722 -2.088 -0.356 0.278 0.278 0.278 -1.185 -2.032 -2.2589 -2.398 -2.625 -1.778 -0.046 0.181 -0.666 2.088 2.088 -0.2589 -0.032 0.8149 8 8 8 8 8 8 3 3 4 4 5 8 12 13 5 8 13 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A000400000000000000000000000000000000000200000000000000000000000001E04180000000E088180008300020200082801013030000000004000001320012000000000100088000400000000000000000000000900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-6-<I>tert</I>-butyl-3-methylsulfanyl-1,2,4-triazin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanyl-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FOXFZRUHNHCZPX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.08883226 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H14N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=NN=C(N(C1=O)N)SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=NN=C(N(C1=O)N)SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.08883226 14 0 0 0 0 0 0 0 1 7