7220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 9 3 4 3 5 14 5 6 7 8 10 9 11 9 12 13 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 4.6783 4.6783 5.2619 3.732 3.732 2.866 2.866 2 2 2.866 2.866 1.4631 1.4631 5.8819 0.8047 -0.8047 -0 0.5 -0.5 1 -1 0.5 -0.5 1.62 -1.62 0.81 -0.81 -0 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 6 7 8 3 4 3 5 5 6 7 8 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 000003718063000000000000000000000000000000016000000030000000000000005801F000001C0018000000080881160030C0B0020000A2012462400082040420120018B8203074980860A280919180200060800008C8071000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2<I>H</I>-benzotriazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRUDEWIWKLJBPS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.048347172 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H5N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=NNN=C2C=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=NNN=C2C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.048347172 9 0 0 0 0 0 0 0 1 -1