795 1 2 3 4 5 6 7 8 9 7 7 6 6 6 1 1 1 1 1 1 1 2 2 3 3 4 5 3 4 6 4 5 5 7 8 9 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 2.809 3.309 2 3.618 2.309 2.809 1.4103 4.2077 1.9446 -0.4594 1.0794 0.1284 0.1284 1.0794 -1.0794 -0.0632 -0.0632 1.581 8 8 8 8 8 1 1 2 2 3 3 4 4 5 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.1 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 0000037180430000000000000000000000000000000160000000000000000000000000018000001C00100000000000C102042D9016C99000A0001027640000802D9112A00941801830008048000008001000000810020000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 imidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1H-imidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1<I>H</I>-imidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1H-imidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1H-imidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 glyoxaline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RAXXELZNTBOGNW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.037448136 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H4N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN=CN1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=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 68.037448136 5 0 0 0 0 0 0 0 1 -1