13195 1 2 3 4 5 6 7 8 9 10 11 12 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 3 6 7 5 6 4 5 8 9 10 11 12 1 1 1 1 2 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 3.7601 4.2601 2.9511 2 3.2601 4.5691 3.7601 1.8084 1.4103 2.1916 2.8956 5.1588 -0.4594 1.0794 0.1284 -0.1807 1.0794 0.1284 -1.0794 0.409 -0.3722 -0.7703 1.581 -0.0632 8 8 8 8 8 1 1 2 2 3 3 6 5 6 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180630000000000000000000000000000000160000000000000000000000000018000001C00100000000808C116042F9016C99000A0011467640000802D9112A00151803870008048004009001400000810024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1H-imidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1H-imidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1<I>H</I>-imidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1H-imidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1H-imidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1H-imidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XLSZMDLNRCVEIJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 82.053098200 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 82.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN=CN1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN=CN1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 82.053098200 6 0 0 0 0 0 0 0 1 -1